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Items where contributor is "Meuwly, Markus"

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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.

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. 7980-90.

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. 3034-45.

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.

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. The 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.

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.