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Proteins|January 6, 2004
First principles computational study of the active site of arginaseIvaylo Ivanov, Michael L Klein
Journal of the American Chemical Society|November 7, 2002
Deprotonation of a histidine residue in aqueous solution using constrained ab initio molecular dynamicsIvaylo Ivanov, Michael L Klein
The Journal of Physical Chemistry Letters|April 24, 2012
Computer Simulations of Voltage-Gated Cation ChannelsWerner Treptow, Michael L Klein
The Journal of Chemical Physics|October 1, 2025
Improved loss functions for machine-learned atomic potentialsMark DelloStritto, Michael L Klein
Accounts of Chemical Research|June 19, 2002
Computer simulation studies of model biological membranesLeonor Saiz, Michael L Klein
Proceedings of the National Academy of Sciences of the United States of America|May 3, 2005
Perspective on the reactions between F- and CH3CH2F: the free energy landscape of the E2 and SN2 reaction channelsBernd Ensing, Michael L Klein
Science (New York, N.Y.)|August 9, 2008
Large-scale molecular dynamics simulations of self-assembling systemsMichael L Klein, Wataru Shinoda
Journal of the American Chemical Society|October 19, 2006
Reorganization free energies for long-range electron transfer in a porphyrin-binding four-helix bundle proteinJochen Blumberger, Michael L Klein
The Journal of Physical Chemistry Letters|August 28, 2024
Understanding Strain and Failure of a Knot in Polyethylene Using Molecular Dynamics with Machine-Learned PotentialsMark DelloStritto, Michael L Klein
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