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6 results in Authors: Alex MacKerell

Theoretical and Computational Chemistry

Combined physics- and machine-learning-based method to identify druggable binding sites using SILCS-Hotspots

Erik Nordquist, Mingtian Zhao, Anmol Kumar, Alex MacKerell

Version 2 posted 20 August 2024

323

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1

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Physical Chemistry

Semi-Automated Optimization of the CHARMM36 Lipid Force Field to Include Explicit Treatment of Long-Range Dispersion

Yalun Yu, Andreas Kramer, Andrew Simmonett, Rick Venable, Alex MacKerell, Jeffery Klauda, Richard W. Pastor, Bernard Brooks

Version 1 posted 30 December 2020

563

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Theoretical and Computational Chemistry

Grand Canonical Monte Carlo and Deep Learning Assisted Enhanced Sampling to Characterize the Distribution of Mg2+ and Influence of the Drude Polarizable Force Field on the Stability of Folded States of the Twister Ribozyme

Prabin Baral, Mert Sengul, Alex MacKerell

Version 1 posted 01 October 2024

140

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Theoretical and Computational Chemistry

Balancing Group I Monoatomic Ion-Polar Compound Interactions for Condensed Phase Simulation in the Polarizable Drude Force Field

Yiling Nan, Alex MacKerell

Version 1 posted 20 December 2023

154

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Theoretical and Computational Chemistry

Revised 4-point Water Model for the Classical Drude Oscillator Polarizable Force Field: SWM4-HLJ

Xiaojing Teng, Wenbo Yu, Alex MacKerell

Version 1 posted 05 November 2024

76

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Biological and Medicinal Chemistry

Detection of Putative Ligand Dissociation Pathways in Proteins using Site-Identification by Ligand Competitive Saturation

Wenbo Yu, David Weber, Alex MacKerell

Version 1 posted 07 October 2024

92

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