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Journal of Computational Chemistry|August 5, 2022
ppdx: Automated modeling of protein-protein interaction descriptors for use with machine learningSimone Conti, Victor Ovchinnikov, Martin KarplusJournal of the American Chemical Society|October 28, 2004
A combined experimental and computational study of dihydrido(phosphinooxazoline)iridium complexesClément Mazet, Sebastian P Smidt, Markus Meuwly, et al.Journal of Chemical Theory and Computation|November 21, 2015
A Novel, Computationally Efficient Multipolar Model Employing Distributed Charges for Molecular Dynamics SimulationsMike Devereux, Shampa Raghunathan, Dmitri G Fedorov, et al.The Journal of Physical Chemistry. B|October 27, 2009
Ligand migration between internal docking sites in photodissociated carbonmonoxy neuroglobinStephan Lutz, Karin Nienhaus, G Ulrich Nienhaus, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|December 5, 2009
Structural identification of spectroscopic substates in neuroglobinKarin Nienhaus, Stephan Lutz, Markus Meuwly, et al.The Journal of Chemical Physics|November 11, 2024
Energy relaxation of N2O in gaseous, supercritical, and liquid xenon and SF6Kai Töpfer, Shyamsunder Erramilli, Lawrence D Ziegler, et al.Proteins|August 31, 2006
How inaccuracies in protein structure models affect estimates of protein-ligand interactions: computational analysis of HIV-I protease inhibitor bindingHolmfridur B Thorsteinsdottir, Torsten Schwede, Vincent Zoete, et al.Physical Chemistry Chemical Physics : PCCP|August 9, 2008
Solvent structures of mixed water/acetonitrile mixtures at chromatographic interfaces from computer simulationsJörg Braun, Antony Fouqueau, Raymond J Bemish, et al.The Journal of Chemical Physics|May 5, 2007
Minimum free energy pathways and free energy profiles for conformational transitions based on atomistic molecular dynamics simulationsArjan van der Vaart, Martin KarplusJournal of Molecular Biology|February 1, 2003
Cooperativity in Scapharca dimeric hemoglobin: simulation of binding intermediates and elucidation of the role of interfacial waterYaoqi Zhou, Hongyi Zhou, Martin KarplusPageof 41