Items where contributor is "Meuwly, Markus"

Kilaj, Ardita and Kaser, Silvan and Wang, Jia and Straňák, Patrik and Schwilk, Max and Xu, Lei and von Lilienfeld, O. Anatole and Küpper, Jochen and Meuwly, Markus and Willitsch, Stefan. (2023) Conformational and state-specific effects in reactions of 2,3-dibromobutadiene with Coulomb-crystallized calcium ions. Physical Chemistry Chemical Physics, 25 (20). pp. 13933-13945.

Toepfer, Kai and Upadhyay, Meenu and Meuwly, Markus. (2022) Quantitative molecular simulations. Physical Chemistry Chemical Physics, 24 (21). pp. 12767-12786.

Töpfer, Kai and Käser, Silvan and Meuwly, Markus. (2022) Double proton transfer in hydrated formic acid dimer: Interplay of spatial symmetry and solvent-generated force on reactivity. Physical Chemistry Chemical Physics, 24 (22). pp. 13869-13882.

Pokratath, Rohan and Van den Eynden, Dietger and Cooper, Susan Rudd and Mathiesen, Jette Katja and Waser, Valérie and Devereux, Mike and Billinge, Simon J. L. and Meuwly, Markus and Jensen, Kirsten M. Ø. and De Roo, Jonathan. (2022) Mechanistic Insight into the Precursor Chemistry of ZrO₂ and HfO₂ Nanocrystals; towards Size-Tunable Syntheses. JACS Au, 2 (4). pp. 827-838.

Goswami, Sugata and Veliz, Juan Carlos San Vicente and Upadhyay, Meenu and Bemish, Raymond J. and Meuwly, Markus. (2022) Quantum and quasi-classical dynamics of the C(3P) + O2(3Σ −g) → CO(1Σ+) + O(1D) reaction on its electronic ground state. Physical Chemistry Chemical Physics, 24 (38). pp. 23309-23322.

Salehi, Seyedeh Maryam and Kaser, Silvan and Töpfer, Kai and Diamantis, Polydefkis and Pfister, Rolf and Hamm, Peter and Rothlisberger, Ursula and Meuwly, Markus. (2022) Hydration dynamics and IR spectroscopy of 4-fluorophenol. Physical Chemistry Chemical Physics, 24 (42). pp. 26046-26060.

Salehi, Seyedeh Maryam and Meuwly, Markus. (2022) Site-Selective Dynamics of Ligand-Free and Ligand-Bound Azidolysozyme. Journal of Clinical Physics, 156. p. 105105.

Turan, Haydar Taylan and Brickel, Sebastian and Meuwly, Markus. (2022) Solvent Effects on the Menshutkin Reaction. Journal of Physical Chemistry B, 126 (9). pp. 1951-1961.

Salehi, Seyedeh Maryam and Meuwly, Markus. (2022) Cross Correlated Motions in Azidolysozyme. Molecules, 27 (3). p. 839.

Patra, Sarbani and San Vicente Veliz, Juan Carlos and Koner, Debasish and Bieske, Evan J. and Meuwly, Markus. (2022) Photodissociation Dynamics of N⁺₃. Journal of Clinical Physics, 156. p. 124307.

Meuwly, Markus. (2022) Atomistic Simulations for Reactions and Vibrational Spectroscopy in the Era of Machine Learning - Quo Vadis? Journal of Physical Chemistry B, 126 (11). pp. 2155-2167.

Meuwly, Markus. (2022) Computational Vibrational Spectroscopy. Chimia, 76 (6). p. 589.

Töpfer, Kai and Pasti, Andrea and Das, Anuradha and Salehi, Seyedeh Maryam and Vazquez-Salazar, Luis Itza and Rohrbach, David and Feurer, Thomas and Hamm, Peter and Meuwly, Markus. (2022) Structure, Organization, and Heterogeneity of Water-Containing Deep Eutectic Solvents. Journal of the American Chemical Society, 144 (31). pp. 14170-14180.

Boittier, Eric D. and Devereux, Mike and Meuwly, Markus. (2022) Molecular Dynamics with Conformationally Dependent, Distributed Charges. Journal of Chemical Theory and Computation, 18 (12). pp. 7544-7554.

Vazquez-Salazar, Luis Itza and Boittier, Eric D. and Meuwly, Markus. (2022) Uncertainty Quantification for Predictions of Atomistic Neural Networks. Chemical Science, 13 (44). pp. 13068-13084.

Käser, Silvan and Richardson, Jeremy O. and Meuwly, Markus. (2022) Transfer Learning for Affordable and High Quality Tunneling Splittings from Instanton Calculations. Journal of Chemical Theory and Computation, 18 (11). pp. 6840-6850.

Käser, Silvan and Meuwly, Markus. (2022) Correction: Transfer Learned Potential Energy Surfaces: Accurate Anharmonic Vibrational Dynamics and Dissociation Energies for the Formic Acid Monomer and Dimer. Physical Chemistry Chemical Physics, 24 (29). p. 17899.

Rivero, Uxia and Turan, Haydar Taylan and Meuwly, Markus and Willitsch, Stefan. (2021) Reactive atomistic simulations of Diels-Alder-type reactions: conformational and dynamic effects in the polar cycloaddition of 2,3-dibromobutadiene radical ions with maleic anhydride. Molecular Physics, 119 (1-2). e1825852.

Veliz, Juan Carlos San Vicente and Koner, Debasish and Schwilk, Max and Bemish, Raymond J. and Meuwly, Markus. (2021) The C(P-3) + O-2((3)sigma(-)(g)) -> CO2 CO((1)sigma(+)) + O(D-1)/O(P-3) reaction: thermal and vibrational relaxation rates from 15 K to 20 000 K. Physical Chemistry Chemical Physics, 23 (19). pp. 11251-11263.

Turan, Haydar Taylan and Meuwly, Markus. (2021) Spectroscopy, Dynamics and Hydration of S-Nitrosylated Myoglobin. Journal of Physical Chemistry B, 125 (‏ 17). pp. 4262-4273 .

Salehi, S. M. and Meuwly, M.. (2021) Site-Selective Dynamics of Azidolysozyme. Journal of Chemical Physics, 154 (16). p. 165101.

Meuwly, M.. (2021) Machine Learning for Chemical Reactions. Chemical Reviews, 121 (16). pp. 10218-10239.

Kaser, Silvan and Boittier, Eric D. and Upadhyay, Meenu and Meuwly, Markus. (2021) Transfer Learning to CCSD (T): Accurate Anharmonic Frequencies from Machine Learning Models. Journal of Chemical Theory and Computation, 17 (‏6). pp. 3687-3699 .

Vazquez-Salazar, Luis Itza and Boittier, Eric D. and Unke, Oliver T. and Meuwly, Markus. (2021) Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Predictions of Tautomerization Energies. Journal of Chemical Theory and Computation, 17 (8). pp. 4769-4785.

Upadhyay, Meenu and Pezzella, Marco and Meuwly, Markus. (2021) Genesis of Polyatomic Molecules in Dark Clouds: CO2 Formation on Cold Amorphous Solid Water. The journal of physical chemistry letters, 12 (29). pp. 6781-6787.

Meuwly, Markus and Karplus, Martin. (2021) The Functional Role of the Hemoglobin-Water Interface. Molecular Aspects of Medicine. p. 101042.

Mondal, Padmabati and Cazade, Pierre-André and Das, Akshaya K. and Bereau, Tristan and Meuwly, Markus. (2021) Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine-Trimer. Journal of Physical Chemistry B, 125 (39). pp. 10928-10938 .

Käser, Silvan and Meuwly, Markus. (2021) Transfer Learned Potential Energy Surfaces: Accurate Anharmonic Vibrational Dynamics and Dissociation Energies for the Formic Acid Monomer and Dimer. Physical Chemistry Chemical Physics, 24. pp. 5269-5281.

Upadhyay, Meenu and Meuwly, Markus. (2021) Thermal and Vibrationally Activated Decomposition of the syn-CHCHOO Criegee Intermediate. ACS Earth and Space Chemistry, 5 (12). pp. 3396-3406.

Arnold, Julian and San Vicente Veliz, Juan Carlos and Koner, Debasish and Singh, Narendra and Bemish, Raymond J. and Meuwly, Markus. (2021) Machine Learning Product State Distributions from Initial Reactant States for a Reactive Atom-Diatom Collision System. Journal of Chemical Physics, 156 (3). 034301.

Upadhyay, Meenu and Meuwly, Markus. (2021) Energy Redistribution following CO2 Formation on Cold Amorphous Solid Water. Frontiers in Chemistry, 9. p. 827085.

San Vicente Veliz, Juan Carlos and Koner, Debasish and Schwilk, Max and Bemish, Raymond J. and Meuwly, Markus. (2020) The N(4S) + O2(X3Sigma) O(3P) + NO(X2Pi) reaction: thermal and vibrational relaxation rates for the 2A', 4A' and 2A'' states. Physical Chemistry Chemical Physics, 22 (7). pp. 3927-3939.

Sweeny, Brendan C. and Pan, Hanqing and Kassem, Asmaa and Sawyer, Jordan C. and Ard, Shaun G. and Shuman, Nicholas S. and Viggiano, Albert A. and Brickel, Sebastian and Unke, Oliver T. and Upadhyay, Meenu and Meuwly, Markus. (2020) Thermal Activation of Methane by MgO+: Temperature Dependent Kinetics, Reactive Molecular Dynamics Simulations and Statistical Modeling. Physical Chemistry Chemical Physics, 22 (16). pp. 8913-8923.

Koner, Debasish and San Vicente Veliz, Juan Carlos and Bemish, Raymond J. and Meuwly, Markus. (2020) Accurate reproducing kernel-based potential energy surfaces for the triplet ground states of N; 2; O and dynamics for the N + NO ↔ O + N; 2; and N; 2; + O → 2N + O reactions. Physical Chemistry Chemical Physics, 22 (33). pp. 18257-18260.

Kaeser, Silvan and Koner, Debasish and Christensen, Anders S. and von Lilienfeld, O. Anatole and Meuwly, Markus. (2020) Machine Learning Models of Vibrating H2CO: Comparing Reproducing Kernels, FCHL, and PhysNet. Journal of Physical Chemistry A, 124 (42). pp. 8853-8865.

Koner, Debasish and Meuwly, Markus. (2020) Permutationally Invariant, Reproducing Kernel-Based Potential Energy Surfaces for Polyatomic Molecules: From Formaldehyde to Acetone. Journal of Chemical Theory and Computation, 16 (9). pp. 5474-5484.

Arnold, Julian and Koner, Debasish and Kaeser, Silvan and Singh, Narendra and Bemish, Raymond J. and Meuwly, Markus. (2020) Machine Learning for Observables: Reactant to Product State Distributions for Atom-Diatom Collisions. Journal of Physical Chemistry A, 124 (35). pp. 7177-7190.

Koner, Debasish and Bemish, Raymond J. and Meuwly, Markus. (2020) Dynamics on Multiple Potential Energy Surfaces: Quantitative Studies of Elementary Processes Relevant to Hypersonics. The Journal of Physical Chemistry A, 124 (31). pp. 6255-6269.

Pezzella, Marco and El Hage, Krystel and Niesen, Michiel J. M. and Shin, Sucheol and Willard, Adam P. and Meuwly, Markus and Karplus, Martin. (2020) Water Dynamics Around Proteins: T- and R-States of Hemoglobin and Melittin. Journal of Physical Chemistry B, 124 (30). pp. 6540-6554.

Koner, Debasish and Schwilk, Max and Patra, Sarbani and Bieske, Evan J. and Meuwly, Markus. (2020) N-3(+): Full-dimensional ground state potential energy surface, vibrational energy levels, and dynamics. JOURNAL OF CHEMICAL PHYSICS, 153 (4). 044302.

Koner, Debasish and Salehi, Seyedeh Maryam and Mondal, Padmabati and Meuwly, Markus. (2020) Non-conventional force fields for applications in spectroscopy and chemical reaction dynamics. Journal of Chemical Physics, 153 (1). p. 1.

Kaser, Silvan and Unke, Oliver T. and Meuwly, Markus. (2020) Isomerization and decomposition reactions of acetaldehyde relevant to atmospheric processes from dynamics simulations on neural network-based potential energy surfaces. Journal of Chemical Physics, 152 (21). p. 1.

Kaser, Silvan and Unke, Oliver T. and Meuwly, Markus. (2020) Reactive dynamics and spectroscopy of hydrogen transfer from neural network-based reactive potential energy surfaces. New Journal of Physics, 22 (5). 055002.

Pezzella, Marco and Koner, Debasish and Meuwly, Markus. (2020) Formation and Stabilization of Ground and Excited-State Singlet O-2 upon Recombination of P-3 Oxygen on Amorphous Solid Water. Journal of Physical Chemistry Letters, 11 (6). pp. 2171-2176.

Devereux, Mike and Pezzella, Marco and Raghunathan, Shampa and Meuwly, Markus. (2020) Polarizable Multipolar Molecular Dynamics Using Distributed Point Charges. Journal of Chemical Theory and Computation, 16 (12). pp. 7267-7280.

Pezzella, Marco and Meuwly, Markus. (2019) O-2 formation in cold environments. Physical Chemistry Chemical Physics, 21 (11). pp. 6247-6255.

Koner, Debasish and San Vicente Veliz, Juan Carlos and van der Avoird, Ad and Meuwly, Markus. (2019) Near dissociation states for H2+-He on MRCI and FCI potential energy surfaces. Physical Chemistry Chemical Physics, 21 (45). pp. 24976-24983.

Rivero, Uxia and Unke, Oliver T. and Meuwly, Markus and Willitsch, Stefan. (2019) Reactive atomistic simulations of Diels-Alder reactions: The importance of molecular rotations. Journal of Chemical Physics, 151 (10). p. 104301.

Dörfler, Alexander D. and Eberle, Pascal and Koner, Debasish and Tomza, Michał and Meuwly, Markus and Willitsch, Stefan. (2019) Long-range versus short-range effects in cold molecular ion-neutral collisions. Nature Communications, 10 (1). p. 5429.

Brickel, Sebastian and Das, Akshaya Kumar and Unke, Oliver Thorsten and Turan, Haydar Taylan and Meuwly, Markus. (2019) Reactive molecular dynamics for the [Cl–CH3–Br]− reaction in the gas phase and in solution: a comparative study using empirical and neural network force fields. Electronic Structure, 1 (2). 024002.

Desmond, Jasmine L. and Koner, Debasish and Meuwly, Markus. (2019) Probing the Differential Dynamics of the Monomeric and Dimeric Insulin from Amide-I IR Spectroscopy. Journal of Physical Chemistry B, 123 (30). pp. 6588-6598.

Diamantis, Polydefkis and El Hage, Krystel and Meuwly, Markus. (2019) Effect of Single-Point Mutations on Nitric Oxide Rebinding and the Thermodynamic Stability of Myoglobin. The Journal of Physical Chemistry B, 123 (9). pp. 1961-1972.

Brickel, Sebastian and Meuwly, Markus. (2019) Molecular Determinants for Rate Acceleration in the Claisen Rearrangement Reaction. Journal of Physical Chemistry B, 123 (2). pp. 448-456.

Xu, Zhen-Hao and Meuwly, Markus. (2019) Multistate Reactive Molecular Dynamics Simulations of Proton Diffusion in Water Clusters and in the Bulk. Journal of Physical Chemistry B, 123 (46). pp. 9846-9861.

Koner, Debasish and Unke, Oliver T. and Boe, Kyle and Bemish, Raymond J. and Meuwly, Markus. (2019) Exhaustive state-to-state cross sections for reactive molecular collisions from importance sampling simulation and a neural network representation. Journal of Chemical Physics, 150 (21). p. 211101.

Unke, Oliver T. and Meuwly, Markus. (2019) PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges. Journal of Chemical Theory and Computation, 15 (6). pp. 3678-3693.

Salehi, Seyedeh Maryam and Koner, Debasish and Meuwly, Markus. (2019) Vibrational Spectroscopy of N-3(-) in the Gas and Condensed Phase. Journal of Physical Chemistry B, 123 (15). pp. 3282-3290.

Unke, Oliver T. and Brickel, Sebastian and Meuwly, Markus. (2019) Sampling reactive regions in phase space by following the minimum dynamic path. Journal of Chemical Physics, 150 (7). 074107.

Meuwly, Markus. (2019) Reactive molecular dynamics: From small molecules to proteins. WIREs: Computational Molecular Science, 9 (1). e1386.

El Hage, Krystel and Hedin, Florent and Gupta, Prashant K. and Meuwly, Markus and Karplus, Martin. (2019) Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'. eLife, 8. e45318.

Koner, Debasish and Bemish, Raymond J. and Meuwly, Markus. (2018) The C(3P) + NO(X2Π) → O(3P) + CN(X2Σ+), N(2D)/N(4S) + CO(X1Σ+) reaction: Rates, branching ratios, and final states from 15 K to 20 000 K. Journal of Chemical Physics, 149 (9). 094305.

El Hage, Krystel and Bemish, Raymond J. and Meuwly, Markus. (2018) From in silica to in silico: retention thermodynamics at solid-liquid interfaces. Physical Chemistry Chemical Physics, 20 (27). pp. 18610-18622.

Raghunathan, Shampa and El Hage, Krystel and Desmond, Jasmine L. and Zhang, Lixian and Meuwly, Markus. (2018) The Role of Water in the Stability of Wild-type and Mutant Insulin Dimers. Journal of Physical Chemistry B, 122 (28). pp. 7038-7048.

El Hage, Krystel and Hédin, Florent and Gupta, Prashant K. and Meuwly, Markus and Karplus, Martin. (2018) Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size. eLife, 7. e35560.

Schmid, Maurus H. and Das, Akshaya Kumar and Landis, Clark R. and Meuwly, Markus. (2018) Multi-State VALBOND for Atomistic Simulations of Hypervalent Molecules, Metal Complexes, and Reactions. Journal of Chemical Theory and Computation, 14 (7). pp. 3565-3578.

Sidler, David and Meuwly, Markus and Hamm, Peter. (2018) An efficient water force field calibrated against intermolecular THz and Raman spectra. Journal of Chemical Physics, 148 (24). p. 244504.

Unke, Oliver T. and Meuwly, Markus. (2018) A reactive, scalable, and transferable model for molecular energies from a neural network approach based on local information. Journal of Chemical Physics, 148 (24). p. 241708.

Pezzella, Marco and Unke, Oliver T. and Meuwly, Markus. (2018) Molecular Oxygen Formation in Interstellar Ices Does Not Require Tunneling. Journal of Physical Chemistry Letters, 9 (8). pp. 1822-1826.

Mondal, Padmabati and Meuwly, Markus. (2018) Solvent Composition Drives the Rebinding Kinetics of Nitric Oxide to Microperoxidase. Scientific Reports, 8. p. 5281.

Das, Akshaya Kumar and Meuwly, Markus. (2018) Kinetic Analysis and Structural Interpretation of Competitive Ligand Binding for NO Dioxygenation in Truncated HemoglobinN. Angewandte Chemie International Edition, 57 (13). pp. 3509-3513.

El Hage, Krystel and Mondal, Padmabati and Meuwly, Markus. (2018) Free energy simulations for protein ligand binding and stability. Molecular Simulation, 44 (13-14, Special Issue: Free Energy Simulations II). pp. 1044-1061.

El Hage, Krystel and Brickel, Sebastian and Hermelin, Sylvain and Gaulier, Geoffrey and Schmidt, Cédric and Bonacina, Luigi and van Keulen, Siri C. and Bhattacharyya, Swarnendu and Chergui, Majed and Hamm, Peter and Rothlisberger, Ursula and Wolf, Jean-Pierre and Meuwly, Markus. (2018) Implications of short time scale dynamics on long time processes. Structural Dynamics, 4 (6). 061507.

Denis-Alpizar, Otoniel and Bemish, Raymond J. and Meuwly, Markus. (2017) Reactive collisions for NO((2)Π) + N((4)S) at temperatures relevant to the hypersonic flight regime. Physical Chemistry Chemical Physics, 19 (3). pp. 2392-2401.

Hédin, Florent and El Hage, Krystel and Meuwly, Markus. (2017) Correction to A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations. Journal of Chemical Information and Modeling, 57 (1). pp. 102-103.

Unke, Oliver T. and Devereux, Mike and Meuwly, Markus. (2017) Minimal distributed charges: Multipolar quality at the cost of point charge electrostatics. Journal of Chemical Physics, 147 (16). p. 161712.

Denis-Alpizar, Otoniel and Unke, Oliver T. and Bemish, Raymond J. and Meuwly, Markus. (2017) Quantum and quasiclassical trajectory studies of rotational relaxation in Ar-N₂⁺ collisions. Physical Chemistry Chemical Physics, 19 (41). pp. 27945-27951.

Antipov, Sergey V. and Bhattacharyya, Swarnendu and El Hage, Krystel and Xu, Zhen-Hao and Meuwly, Markus and Rothlisberger, Ursula and Vaníček, Jiří. (2017) Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches. Structural Dynamics, 4 (6). 061509.

Bircher, Martin P. and Liberatore, Elisa and Browning, Nicholas J. and Brickel, Sebastian and Hofmann, Cornelia and Patoz, Aurélien and Unke, Oliver T. and Zimmermann, Tomáš and Chergui, Majed and Hamm, Peter and Keller, Ursula and Meuwly, Markus and Woerner, Hans-Jakob and Vaníček, Jiří and Rothlisberger, Ursula. (2017) Nonadiabatic effects in electronic and nuclear dynamics. Structural Dynamics, 4 (6). 061510.

Hamm, Peter and Meuwly, Markus and Johnson, Steve L. and Beaud, Paul and Staub, Urs. (2017) Perspective: THz-driven nuclear dynamics from solids to molecules. Structural Dynamics, 4 (6). 061601.

Karandashev, Konstantin and Xu, Zhen-Hao and Meuwly, Markus and Vaníček, Jiří and Richardson, Jeremy O.. (2017) Kinetic isotope effects and how to describe them. Structural Dynamics, 4 (6). 061501.

Wörner, Hans Jakob and Arrell, Christopher A. and Banerji, Natalie and Cannizzo, Andrea and Chergui, Majed and Das, Akshaya K. and Hamm, Peter and Keller, Ursula and Kraus, Peter M. and Liberatore, Elisa and Lopez-Tarifa, Pablo and Lucchini, Matteo and Meuwly, Markus and Milne, Chris and Moser, Jacques-E. and Rothlisberger, Ursula and Smolentsev, Grigory and Teuscher, Joël and van Bokhoven, Jeroen A. and Wenger, Oliver. (2017) Charge migration and charge transfer in molecular systems. Structural Dynamics, 4 (6). 061508.

Das, Akshaya K. and Meuwly, Markus. (2017) Hydration Control Through Intramolecular Degrees of Freedom: Molecular Dynamics of [Cu(II)(Imidazole)₄]. Journal of Physical Chemistry B, 121 (38). pp. 9024-9031.

El Hage, Krystel and Gupta, Prashant Kumar and Bemish, Raymond and Meuwly, Markus. (2017) Molecular Mechanisms Underlying Solute Retention at Heterogeneous Interfaces. Journal of Physical Chemistry Letters, 8 (18). pp. 4600-4607.

Unke, Oliver T. and Meuwly, Markus. (2017) Toolkit for the Construction of Reproducing Kernel-Based Representations of Data: Application to Multidimensional Potential Energy Surfaces. Journal of Chemical Information and Modeling, 57 (8). pp. 1923-1931.

Xu, Zhen-Hao and Meuwly, Markus. (2017) Vibrational Spectroscopy and Proton Transfer Dynamics in Protonated Oxalate. Journal of Physical Chemistry A, 121 (29). pp. 5389-5398.

Brickel, Sebastian and Meuwly, Markus. (2017) OH-Stretching Overtone Induced Dynamics in HSO₃F from Reactive Molecular Dynamics Simulations. Journal of Physical Chemistry A, 121 (27). pp. 5079-5087.

Mondal, Padmabati and Meuwly, Markus. (2017) Vibrational Stark spectroscopy for assessing ligand-binding strengths in a protein. Physical Chemistry Chemical Physics, 19 (24). pp. 16131-16143.

Denis-Alpizar, Otoniel and Bemish, Raymond J. and Meuwly, Markus. (2017) Communication: Vibrational relaxation of CO(1Σ) in collision with Ar(1S) at temperatures relevant to the hypersonic flight regime. Journal of Chemical Physics, 146 (11). p. 111102.

Diamantis, Polydefkis and Unke, Oliver T. and Meuwly, Markus. (2017) Migration of small ligands in globins: Xe diffusion in truncated hemoglobin N. PLoS Computational Biology, 13 (3). e1005450.

Weiss, Michael A. and Phillips, Nelson F. and Ismail-Beigi, Faramarz and Pandyarajan, Vijay and Yang, Yanwu and Chen, Yen-Shan and Wickramasinghe, Nalinda and Smith, Brian and Menting, John G. and Lawrence, Michael C. and El-Hage, Krystel and Meuwly, Markus. (2017) Non-Standard Protein Engineering at the Boundary of Molecular Mechanics and Quantum Chemistry: Halogen-Based Design of Insulin Analogs. Biophysical Journal, 112 (3, Supplement 1). 53a.

El Hage, Krystel and Pandyarajan, Vijay and Phillips, Nelson B. and Smith, Brian J. and Menting, John G. and Whittaker, Jonathan and Lawrence, Michael C. and Meuwly, Markus and Weiss, Michael A.. (2016) Extending Halogen-based Medicinal Chemistry to Proteins: IODO-INSULIN AS A CASE STUDY. Journal of Biological Chemistry, 291 (53). pp. 27023-27041.

Schmidt, Hauke C. and Spulber, Mariana and Neuburger, Markus and Palivan, Cornelia G. and Meuwly, Markus and Wenger, Oliver S.. (2016) Charge Transfer Pathways in Three Isomers of Naphthalene-Bridged Organic Mixed Valence Compounds. Journal of Organic Chemistry, 81 (2). pp. 595-602.

Greif, Michael and Nagy, Tibor and Soloviov, Maksym and Castiglioni, Luca and Hengsberger, Matthias and Meuwly, Markus and Osterwalder, Jürg. (2016) Erratum: "Following the molecular motion of near-resonant excited CO on Pt(111): A simulated x-ray photoelectron diffraction study based on molecular dynamics calculations" [Struct. Dyn. 2, 035102 (2015)]. Structural Dynamics, 3 (5). 059901.

Mackeprang, Kasper and Xu, Zhen-Hao and Maroun, Zeina and Meuwly, Markus and Kjaergaard, Henrik G.. (2016) Spectroscopy and dynamics of double proton transfer in formic acid dimer. Physical Chemistry Chemical Physics, 18 (35). pp. 24654-24662.

Das, A. K. and Meuwly, M.. (2016) Chapter Two – Empirical Force Fields for Mechanistic Studies of Chemical Reactions in Proteins. Methods in Enzymology, 577. pp. 31-55.

Hédin, Florent and El Hage, Krystel and Meuwly, Markus. (2016) A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations. Journal of Chemical Information and Modeling, 56 (8). pp. 1479-1489.

Soloviov, Maksym and Das, Akshaya K. and Meuwly, Markus. (2016) Structural Interpretation of Metastable States in Myoglobin–NO. Angewandte Chemie International Edition, 55 (34). pp. 10126-10130.

Unke, Oliver T. and Castro-Palacio, Juan Carlos and Bemish, Raymond J. and Meuwly, Markus. (2016) Collision-induced rotational excitation in N2 (+)((2)Σg (+),v=0)-Ar: Comparison of computations and experiment. Journal of Chemical Physics, 144 (22). p. 224307.

Gupta, Prashant Kumar and Meuwly, Markus. (2016) Structure and Dynamics of Water/Methanol Mixtures at Hydroxylated Silica Interfaces Relevant to Chromatography. ChemPhysChem, 17 (18). pp. 2938-2944.

El Hage, Krystel and Bereau, Tristan and Jakobsen, Sofie and Meuwly, Markus. (2016) Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations. Journal of Chemical Theory and Computation, 12 (7). pp. 3008-3019.

MacAleese, Luke and Hermelin, Sylvain and Hage, Krystel El and Chouzenoux, Pierre and Kulesza, Alexander and Antoine, Rodolphe and Bonacina, Luigi and Meuwly, Markus and Wolf, Jean-Pierre and Dugourd, Philippe. (2016) Sequential Proton Coupled Electron Transfer (PCET): Dynamics Observed over 8 Orders of Magnitude in Time. Journal of the American Chemical Society, 138 (13). pp. 4401-4407.

Gupta, Prashant Kumar and Meuwly, Markus. (2016) Ligand and interfacial dynamics in a homodimeric hemoglobin. Structural Dynamics, 3 (1). 012003.

Yosa Reyes, Juvenal and Brickel, Sebastian and Unke, Oliver T. and Nagy, Tibor and Meuwly, Markus. (2016) HSO3Cl: a prototype molecule for studying OH-stretching overtone induced photodissociation. Physical Chemistry Chemical Physics, 18 (9). pp. 6780-6788.

Das, Akshaya K. and Solomon, R. V. and Hofmann, Franziska and Meuwly, Markus. (2016) Inner-Shell Water Rearrangement Following Photoexcitation of Tris(2,2'-bipyridine)iron(II). Journal of Physical Chemistry B, 120 (1). pp. 206-216.

Greif, Michael and Nagy, Tibor and Soloviov, Maksym and Castiglioni, Luca and Hengsberger, Matthias and Meuwly, Markus and Osterwalder, Jürg. (2015) Following the molecular motion of near-resonant excited CO on Pt(111): A simulated x-ray photoelectron diffraction study based on molecular dynamics calculations. Structural Dynamics, 2 (3). 035102.

Jin, Haiyun and Goyal, Puja and Das, Akshaya Kumar and Gaus, Michael and Meuwly, Markus and Cui, Qiang. (2015) Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations. Journal of Physical Chemistry B, 120 (8). pp. 1894-1910.

Soloviov, Maksym and Meuwly, Markus. (2015) Reproducing kernel potential energy surfaces in biomolecular simulations: Nitric oxide binding to myoglobin. Journal of Chemical Physics, 143 (10). p. 105103.

Cazade, Pierre-André and Tran, Halina and Bereau, Tristan and Das, Akshaya K. and Kläsi, Felix and Hamm, Peter and Meuwly, Markus. (2015) Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study. Journal of Chemical Physics, 142 (21). p. 212415.

Howard, Daryl L. and Kjaergaard, Henrik G. and Huang, Jing and Meuwly, Markus. (2015) Infrared and Near-Infrared Spectroscopy of Acetylacetone and Hexafluoroacetylacetone. The Journal of Physical Chemistry. A, 119 (29). pp. 7980-7990.

Castro-Palacio, Juan Carlos and Bemish, Raymond J. and Meuwly, Markus. (2015) Communication: Equilibrium rate coefficients from atomistic simulations: The O((3)P) + NO((2)Π) → O2(X(3)Σg(-)) + N((4)S) reaction at temperatures relevant to the hypersonic flight regime. Journal of Chemical Physics, 142 (9). 091104.

Cazade, Pierre-André and Zheng, Wenwei and Prada-Gracia, Diego and Berezovska, Ganna and Rao, Francesco and Clementi, Cecilia and Meuwly, Markus. (2015) A comparative analysis of clustering algorithms: O2 migration in truncated hemoglobin I from transition networks. Journal of Chemical Physics, 142 (2). 025103.

Jakobsen, Sofie and Bereau, Tristan and Meuwly, Markus. (2015) Multipolar force fields and their effects on solvent dynamics around simple solutes. Journal of Physical Chemistry B, 119 (7). pp. 3034-3045.

Cazade, Pierre-André and Berezovska, Ganna and Meuwly, Markus. (2015) Coupled protein-ligand dynamics in truncated hemoglobin N from atomistic simulations and transition networks. Biochimica et Biophysica Acta (BBA) - General Subjects, 1850 (5). pp. 996-1005.

Unke, Oliver Thorsten and Meuwly, Markus. (2015) Kernel density estimation-based solution of the nuclear Schrodinger equation. Chemical Physics Letters, 639. pp. 52-56.

Dudev, Todor and Devereux, Mike and Meuwly, Markus and Lim, Carmay and Piquemal, Jean-Philip and Gresh, Nohad. (2015) Quantum-Chemistry Based Calibration of the Alkali Metal Cation Series (Li+-Cs+) for Large-Scale Polarizable Molecular Mechanics/Dynamics Simulations. Journal of Computational Chemistry, 36 (5). pp. 285-302.

Hofmann, Franziska D. and Devereux, Michael and Pfaltz, Andreas and Meuwly, Markus. (2014) Toward force fields for atomistic simulations of iridium-containing complexes. Journal of Computational Chemistry, 35 (1). pp. 18-29.

Huang, Jing and Buchowiecki, Marcin and Nagy, Tibor and Vaníček, Jiří and Meuwly, Markus. (2014) Kinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulations. Physical Chemistry, Chemical Physics, 16 (1). pp. 204-211.

Schmidt, Tobias B. and Schwede, Torsten and Meuwly, Markus. (2014) Computational Analysis of Methyltransfer Reactions in Dengue Virus Methyltransferase. Journal of Physical Chemistry B, 118 (22). pp. 5882-5890.

Lee, Myung Won and Meuwly, Markus. (2014) Diffusion of atomic oxygen relevant to water formation in amorphous interstellar ices. Faraday Discussions, 168. pp. 205-222.

Devereux, Mike and Raghunathan, Shampa and Fedorov, Dmitri G. and Meuwly, Markus. (2014) A Novel, Computationally Efficient Multipolar Model Employing Distributed Charges for Molecular Dynamics Simulations. Journal of Chemical Theory and Computation, 10 (10). pp. 4229-4241.

Devereux, Mike and Gresh, Nohad and Piquemal, Jean-Philip and Meuwly, Markus. (2014) A Supervised Fitting Approach to Force Field Parametrization with Application to the SIBFA Polarizable Force Field. Journal of Computational Chemistry, 35 (21). pp. 1577-1591.

Cazade, Pierre-Andre and Bereau, Tristan and Meuwly, Markus. (2014) Computational Two-Dimensional Infrared Spectroscopy without Maps : N-Methylacetamide in Water. Journal of Physical Chemistry B, 118 (28). pp. 8135-8147.

Meuwly, Markus. (2014) Quantitative Atomistic Simulations of Reactive and Non-Reactive Processes. Chimia, 68 (9). pp. 592-595.

Castro-Palacio, Juan Carlos and Nagy, Tibor and Bemish, Raymond J. and Meuwly, Markus. (2014) Computational study of collisions between O(P-3) and NO((2)Pi) at temperatures relevant to the hypersonic flight regime. Journal of Chemical Physics, 141 (16). p. 164319.

Hedin, Florent and Plattner, Nuria and Doll, J. D. and Meuwly, Markus. (2014) Spatial Averaging: Sampling Enhancement for Exploring Configurational Space of Atomic Clusters and Biomolecules. Journal of Chemical Theory and Computation, 10 (10). pp. 4284-4296.

Reyes, Juvenal Yosa and Nagy, Tibor and Meuwly, Markus. (2014) Competitive reaction pathways in vibrationally induced photodissociation of H2SO4. Physical Chemistry, Chemical Physics, 16 (34). pp. 18533-18544.

Bereau, Tristan and Kramer, Christian and Monnard, Fabien W. and Nogueira, Elisa S. and Ward, Thomas R. and Meuwly, Markus. (2013) Scoring Multipole Electrostatics in Condensed-Phase Atomistic Simulations. Journal of Physical Chemistry B, 117 (18). pp. 5460-5471.

Schmid, Maurus H. and Ward, Thomas R. and Meuwly, Markus. (2013) Towards a Broadly Applicable Force Field for d6-piano Stool Complexes. Journal of Chemical Theory and Computation, 9 (5). pp. 2313-2323.

Lee, Myung Won and Meuwly, Markus. (2013) Hydration free energies of cyanide and hydroxide ions from molecular dynamics simulations with accurate force fields. Physical Chemistry, Chemical Physics, 15 (46). pp. 20303-20312.

Gellrich, Urs and Himmel, Daniel and Meuwly, Markus and Breit, Bernhard. (2013) Realistic energy surfaces for real-world systems : an IMOMO CCSD(T):DFT scheme for rhodium-catalyzed hydroformylation with the 6-DPPon ligand. Chemistry, 19 (48). pp. 16272-16281.

Kramer, Christian and Bereau, Tristan and Spinn, Alexander and Liedl, Klaus R. and Gedeck, Peter and Meuwly, Markus. (2013) Deriving static atomic multipoles from the electrostatic potential. Journal of Chemical Information and Modeling, 53 (12). pp. 3410-3417.

Nienhaus, Karin and Lutz, Stephan and Meuwly, Markus and Nienhaus, G. Ulrich. (2013) Reaction-pathway selection in the structural dynamics of a heme protein. Chemistry, 19 (11). pp. 3558-3562.

Mirolo, Laurent and Schmidt, Tobias and Eckhardt, Sonja and Meuwly, Markus and Fromm, Katharina M.. (2013) pH-dependent coordination of Ag(I) ions by histidine : experiment, theory, and a model for SilE. Chemistry, 19 (5). pp. 1754-1761.

Szymczak, Jaroslaw J. and Hofmann, Franziska D. and Meuwly, Markus. (2013) Structure and dynamics of solvent shells around photoexcited metal complexes. Physical Chemistry, Chemical Physics, 15 (17). pp. 6268-6277.

Plattner, N. and Meuwly, M.. (2012) Quantifying the importance of protein conformation on ligand migration in Myoglobin. Biophysical Journal, 102 (2). pp. 333-341.

Schmid, Maurus and Nogueira, Elisa S. and Monnard, Fabien W. and Ward, Thomas R. and Meuwly, Markus. (2012) Arylsulfonamides as Inhibitors for Carbonic Anhydrase : Prediction & Validation. Chemical Science, 3 (3). pp. 690-700.

Huang, J. and Meuwly, M.. (2012) Force Field Refinement from NMR Scalar Couplings. Chemical Physics, 396. pp. 116-123.

Lutz, Stephan and Meuwly, Markus. (2012) Photodissociation Dynamics of ClCN at Different Wavelengths. Chemphyschem, 13 (1). pp. 305-313.

Bozic-Weber, Biljana and Chaurin, Valerie and Constable, Edwin C. and Housecroft, Catherine E. and Meuwly, Markus and Neuburger, Markus and Rudd, Jennifer A. and Schoenhofer, Ewald and Siegfried, Liselotte. (2012) Exploring copper(I)-based dye-sensitized solar cells : a complementary experimental and TD-DFT investigation. Dalton Transactions, 41 (46). pp. 14157-14169.

Lee, Myung Won and Plattner, Nuria and Meuwly, Markus. (2012) Structure, spectroscopy and dynamics of layered H2O and CO2 ices. Physical Chemistry, Chemical Physics, 14 (44). pp. 15464-15474.

Yang, Yonggang and Liu, Xiaomeng and Meuwly, Markus and Xiao, Liantuan and Jia, Suotang. (2012) Harmonic Bath Averaged Hamiltonian : an efficient Tool To Capture Quantum Effects of Large Systems. The journal of physical chemistry A, 116 (46). pp. 11134-11139.

Tong, X. and Nagy, T. and Yosa Reyes, J. and Germann, M. and Meuwly, M. and Willitsch, S.. (2012) State-selected ion-molecule reactions with Coulomb-crystallized molecular ions in traps. Chemical Physics Letters, 547. pp. 1-8.

Gupta, Prashant Kumar and Meuwly, Markus. (2012) Dynamics of Water/Methanol Mixtures at Functionalized Chromatographic Interfaces. Journal of Physical Chemistry B, 116 (35). pp. 10951-10959.

Kramer, Christian and Gedeck, Peter and Meuwly, Markus. (2012) Atomic multipoles : electrostatic potential fit, local reference axis systems, and conformational dependence. Journal of Computational Chemistry, 33 (20). pp. 1673-1688.

Lee, Myung Won and Meuwly, Markus. (2012) Molecular Dynamics Simulation of Nitric Oxide in Myoglobin. The Journal of Physical Chemistry B, 116 (14). pp. 4154-4162.

Meuwly, Markus and Cui, Qiang. (2012) Protein functional dynamics : from femtoseconds to milliseconds Preface. Chemical Physics, 396. pp. 1-2.

Meuwly, Markus. (2012) Reaction Dynamics : Rules Change with Molecular Size. Chemphyschem, 13 (3). pp. 684-685.

Cazade, Pierre-Andre and Huang, Jing and Yosa, Juvenal and Szymczak, Jaroslaw J. and Meuwly, Markus. (2012) Atomistic simulations of reactive processes in the gas- and condensed-phase. International Reviews in Physical Chemistry, 31 (2). pp. 235-264.

Huang, Jing and Haeussinger, Daniel and Gellrich, Urs and Seiche, Wolfgang and Breit, Bernhard and Meuwly, Markus. (2012) Hydrogen-Bond and Solvent Dynamics in Transition Metal Complexes : a Combined Simulation and NMR-Investigation. Journal of Physical Chemistry B, 116 (49). pp. 14406-14415.

Lutz, Stephan and Tubert-Brohman, Ivan and Yang, Yonggang and Meuwly, Markus. (2011) Water-assisted Proton Transfer in Ferredoxin I. Journal of Biological Chemistry, 286 (27). pp. 23679-23687.

Helbing, Jan and Devereux, Michael and Nienhaus, Karin and Nienhaus, G. Ulrich and Hamm, Peter and Meuwly, Markus. (2011) Temperature Dependence of the Heat Diffusivity of Proteins. The Journal of Physical Chemistry A, 116 (11). pp. 2620-2628.

Yosa, J. and Meuwly, M.. (2011) Vibrationally Induced Dissociation of Sulfuric Acid (H₂SO₄). The Journal of Physical Chemistry A, 115 (50). pp. 14350-14360.

Lee, Myung Won and Meuwly, Markus. (2011) On the Role of Nonbonded Interactions in Vibrational Energy Relaxation of Cyanide in Water. The Journal of Physical Chemistry A, 115 (20). pp. 5053-5061.

Zhang, Lixian and Meuwly, Markus. (2011) Stability and Dynamics of Cyclic Diguanylic Acid in Solution. ChemPhysChem, 12 (2). pp. 295-302.

Gellrich, Urs and Huang, Jing and Seiche, Wolfgang and Keller, Manfred and Meuwly, Markus and Breit, Bernhard. (2011) Ligand Self-Assembling through Complementary Hydrogen-Bonding in the Coordination Sphere of a Transition Metal Center : the 6-Diphenylphosphanylpyridin-2(1H)-one System. Journal of the American Chemical Society, 133 (4). pp. 964-975.

Lutz, Stephan and Meuwly, Markus. (2011) Structural characterization of spectroscopic substates in carbonmonoxy neuroglobin. Faraday Discussions of the Royal Society of Chemistry, 150. pp. 375-390.

Cazade, Pierre-Andre and Lutz, Stephan and Lee, Myung Won and Meuwly, Markus. (2011) Computational Spectroscopy and Reaction Dynamics. Chimia, 65 (5). pp. 326-329.

Orzechowski, Marek and Meuwly, Markus. (2010) Dynamics of Water Filaments in Disordered Environments. The Journal of Physical Chemistry B, 114 (38). pp. 12203-12212.

Mishra, Sabyashachi and Meuwly, Markus. (2010) Quantitative Analysis of Ligand Migration from Transition Networks. Biophysical Journal, 99 (12). pp. 3969-3978.

Buffa, Giovanni and Tarrini, Ottavio and Dore, Luca and Meuwly, Markus. (2010) Experimental and Theoretical Study of the Broadening and Shifting of N2H+ Rotational Lines by Helium. ChemPhysChem, 11 (14). pp. 3141-3145.

Huang, Jing and Meuwly, Markus. (2010) Explicit Hydrogen-Bond Potentials and Their Application to NMR Scalar Couplings in Proteins. Journal of Chemical Theory and Computation, 6 (2). pp. 467-476.

Mishra, S. and Meuwly, M.. (2010) Atomistic Simulation of NO Dioxygenation in Group~I Truncated Hemoglobin. Journal of the American Chemical Society, 132. pp. 2968-2982.

Devereux, M. and Meuwly, M.. (2010) Force Field Optimization using Dynamics and Ensemble Averaged Data : Vibrational Spectra and Relaxation in Bound MbCO. Journal of Chemical Information and Modeling, 50. pp. 349-357.

Plattner, N. and Lee, M. W. and Meuwly, M.. (2010) Structural and Spectroscopic Characterization of Mixed Planetary Ices. Faraday Discussions of the Royal Society of Chemistry, 147. pp. 217-230.

Nienhaus, Karin and Lutz, Stephan and Meuwly, Markus and Nienhaus, G. Ulrich. (2010) Structural Identification of Spectroscopic Substates in Neuroglobin. ChemPhysChem, 11 (1). pp. 119-129.

Meuwly, Markus and Doll, J. D.. (2010) Finite-temperature quantum simulations of mixed rare gas clusters. Journal of Chemical Physics, 132 (23). p. 234315.

Plattner, N. and Doll, J. D. and Meuwly, M.. (2010) Spatial averaging for small molecule diffusion in condensed phase environments. Journal of Chemical Physics, 133 . 044506.

Yang, Y. and Meuwly, M.. (2010) A generalized reactive force field for nonlinear hydrogen bonds : hydrogen dynamics and transfer in malonaldehyde. Journal of Chemical Physics, 133 (6). 064503.

Devereux, Michael and Meuwly, Markus. (2009) Anharmonic coupling in molecular dynamics simulations of ligand vibrational relaxation in bound carbonmonoxy myoglobin. Journal of Physical Chemistry B, 113 (39). pp. 13061-13070.

Lutz, Stephan and Nienhaus, Karin and Nienhaus, G. Ulrich and Meuwly, Markus. (2009) Ligand migration between internal docking sites in photodissociated carbonmonoxy neuroglobin. Journal of Physical Chemistry B, 113 (46). pp. 15334-15343.

Mishra, Sabyashachi and Meuwly, Markus. (2009) Nitric oxide dynamics in truncated hemoglobin : docking sites, migration pathways, and vibrational spectroscopy from molecular dynamics simulations. Biophysical Journal, 96 (6). pp. 2105-2118.

Plattner, Nuria and Meuwly, Markus. (2009) Higher order multipole moments for molecular dynamics simulations. Journal of Molecular Modeling, 15 (6). pp. 687-694.

Devereux, Michael and Meuwly, Markus. (2009) Structural assignment of spectra by characterization of conformational substates in bound MbCO. Biophysical Journal, 96 (11). pp. 4363-4375.

Devereux, Michael and Plattner, Nuria and Meuwly, Markus. (2009) Application of Multipolar Charge Models and Molecular Dynamics Simulations to Study Stark Shifts in Inhomogeneous Electric Fields. Journal of Physical Chemistry A, 113 (47). pp. 13199-13209.

Lutz, Stephan and Nienhaus, Karin and Nienhaus, G. Ulrich and Meuwly, Markus. (2009) Ligand Migration between Internal Docking Sites in Photodissociated Carbonmonoxy Neuroglobin. Journal of Physical Chemistry B, 113 (46). pp. 15334-15343.

Lammers, Sven and Lutz, Stephan and Meuwly, Markus. (2008) Reactive force fields for proton transfer dynamics. Journal of computational chemistry, 29 (7). pp. 1048-1063.

Buffa, Giovanni and Dore, Luca and Tinti, Francesca and Meuwly, Markus. (2008) Experimental and theoretical study of helium broadening and shift of HCO+ rotational lines. ChemPhysChem, 9 (15). pp. 2237-2244.

Markert, Christian and Neuburger, Markus and Kulicke, Klaus and Meuwly, Markus and Pfaltz, Andreas. (2007) Palladium-catalyzed allylic substitution: reversible formation of allyl-bridged dinuclear palladium(I) complexes. Angewandte Chemie International Edition, 46 (31). pp. 5892-5895.

Schmid, Franziska F.-F. and Meuwly, Markus. (2007) All-atom simulations of structures and energetics of c-di-GMP-bound and free PleD. Journal of Molecular Biology, 374 (5). pp. 1270-1285.

Danielsson, Jonas and Meuwly, Markus. (2007) Molecular dynamics simulations of CN- dynamics and spectroscopy in myoglobin. ChemPhysChem, 8 (7). pp. 1077-1084.

Koch, Manuela and Schmid, Franziska F.-F. and Zoete, Vincent and Meuwly, Markus. (2006) Insulin : a model system for nanomedicine? Nanomedicine, 1 (3). pp. 373-378.

Meuwly, Markus and Becker, Oren M. and Stote, Roland and Karplus, Martin. (2002) NO rebinding to myoglobin : a reactive molecular dynamics study. Biophysical Chemistry, 98 (1/2). pp. 183-207.