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List of works by Markus Meuwly

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Allosteric control of cyclic di-GMP signaling

scientific article
Study of the insulin dimerization: binding free energy calculations and per-residue free energy decomposition

scientific article published in October 2005
Theoretical investigation of infrared spectra and pocket dynamics of photodissociated carbonmonoxy myoglobin

scientific article
CO migration in native and mutant myoglobin: atomistic simulations for the understanding of protein function

scholarly article
Morphing ab initio potentials: A systematic study of Ne–HF

NO rebinding to myoglobin: a reactive molecular dynamics study

scientific article published on 01 July 2002
The role of higher CO-multipole moments in understanding the dynamics of photodissociated carbonmonoxide in myoglobin

scientific article
A comparison of the dynamic behavior of monomeric and dimeric insulin shows structural rearrangements in the active monomer

scientific article published on 01 September 2004
Importance of individual side chains for the stability of a protein fold: computational alanine scanning of the insulin monomer

scientific article published on 01 November 2006
Studying reactive processes with classical dynamics: rebinding dynamics in MbNO.

scientific article
Free-energy barriers in MbCO rebinding

scientific article published in September 2005
Reactive force fields for proton transfer dynamics

scientific article published in May 2008
Double proton transfer in the isolated and DNA-embedded guanine-cytosine base pair

scientific article published in September 2004
Multisurface Adiabatic Reactive Molecular Dynamics.

scientific article published on 21 March 2014
On the influence of the local environment on the CO stretching frequencies in native myoglobin: assignment of the B-states in MbCO

scientific article published on 01 October 2006
Overcoming the Rare Event Sampling Problem in Biological Systems with Infinite Swapping

scientific article published on 22 August 2013
2D IR spectra of cyanide in water investigated by molecular dynamics simulations.

scientific article
Nitric oxide dynamics in truncated hemoglobin: docking sites, migration pathways, and vibrational spectroscopy from molecular dynamics simulations

scientific article published on March 2009
Atomistic simulation of NO dioxygenation in group I truncated hemoglobin

scientific article published in March 2010
Atomistic Simulation of Adiabatic Reactive Processes Based on Multi-State Potential Energy Surfaces

scientific article published on 01 July 2008
Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations.

scientific article published on 20 November 2013
Multipole-Based Force Fields from ab Initio Interaction Energies and the Need for Jointly Refitting All Intermolecular Parameters.

scientific article published on 15 February 2013
Quantitative Analysis of Ligand Migration from Transition Networks

scientific article published on December 15, 2010
Atomic multipoles: electrostatic potential fit, local reference axis systems, and conformational dependence

scientific article published on 28 April 2012
Deriving static atomic multipoles from the electrostatic potential

scientific article published on 5 December 2013
Diffusive dynamics on multidimensional rough free energy surfaces

scientific article published in October 2007
The potential energy surface and near-dissociation states of He-H2+

article
A generalized reactive force field for nonlinear hydrogen bonds: hydrogen dynamics and transfer in malonaldehyde

scientific article published on August 2010
Investigation of glucose binding sites on insulin

scientific article published in May 2004
Ligand dynamics in myoglobin: calculation of infrared spectra for photodissociated NO.

scientific article published in November 2004
Potential energy surface and molecular dynamics of MbNO: existence of an unsuspected FeON minimum

scientific article published on 01 November 2005
PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges

scientific article published on 14 May 2019
Quantifying the Importance of Protein Conformation on Ligand Migration in Myoglobin

scientific article published on January 18, 2012
Palladium-catalyzed allylic substitution: reversible formation of allyl-bridged dinuclear palladium(I) complexes

scientific article published on 01 January 2007
Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size

article published in 2018
Extending Halogen-based Medicinal Chemistry to Proteins: IODO-INSULIN AS A CASE STUDY.

scientific article published on 14 November 2016
A Novel, Computationally Efficient Multipolar Model Employing Distributed Charges for Molecular Dynamics Simulations

scientific article published on September 16, 2014
A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations.

scientific article published on 20 July 2016
Structural Interpretation of Metastable States in Myoglobin-NO.

scientific article published on 13 July 2016
pH‐Dependent Coordination of AgI Ions by Histidine: Experiment, Theory, and a Model for SilE

scientific article published on December 13, 2012
Collision-induced rotational excitation in N2 (+)((2)Σg (+),v=0)-Ar: Comparison of computations and experiment

scientific article published on June 2016
Ligand self-assembling through complementary hydrogen-bonding in the coordination sphere of a transition metal center: the 6-diphenylphosphanylpyridin-2(1H)-one system.

scientific article
Force field optimization using dynamics and ensemble averaged data: vibrational spectra and relaxation in bound MbCO.

scientific article
Molecular Dynamics Simulation of Nitric Oxide in Myoglobin

scientific article published on March 28, 2012
Exploring copper(I)-based dye-sensitized solar cells: a complementary experimental and TD-DFT investigation

scientific article published on 4 October 2012
Potential energy surfaces and bound states for the open-shell van der Waals cluster Br–HF

article by Markus Meuwly & Jeremy Hutson published November 2003 in Journal of Chemical Physics
Higher order multipole moments for molecular dynamics simulations

scientific article published on 5 March 2009
Selective hyperfine excitation of N2H+ by He: potential energy surface, cross sections, and propensity rules

scientific article published in September 2004
A combined experimental and computational study of dihydrido(phosphinooxazoline)iridium complexes

scientific article published in November 2004
How inaccuracies in protein structure models affect estimates of protein-ligand interactions: computational analysis of HIV-I protease inhibitor binding

scientific article

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