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Journal of Chemical Theory and Computation|November 10, 2017
Constant pH Molecular Dynamics Reveals How Proton Release Drives the Conformational Transition of a Transmembrane Efflux PumpZhi Yue, Wei Chen, Helen I Zgurskaya, et al.
Biorxiv : the Preprint Server for Biology|May 20, 2024
QM/MM simulations of EFGR with afatinib reveal the role of the β-dimethylaminomethyl substitutionShuhua Ma, Heeral Patel, Craig A Peeples, et al.
Biorxiv : the Preprint Server for Biology|April 3, 2026
Protein Electrostatic Properties are Finetuned Through EvolutionMingzhe Shen, Guy W Dayhoff, Daniel Kortzak, et al.
The Journal of Physical Chemistry. B|May 29, 2015
Conformational Dynamics of Two Natively Unfolded Fragment Peptides: Comparison of the AMBER and CHARMM Force FieldsWei Chen, Chuanyin Shi, Alexander D MacKerell, et al.
Journal of the American Chemical Society|April 5, 2019
Assessing Lysine and Cysteine Reactivities for Designing Targeted Covalent Kinase InhibitorsRuibin Liu, Zhi Yue, Cheng-Chieh Tsai, et al.
Journal of Chemical Theory and Computation|June 15, 2024
QM/MM Simulations of Afatinib-EGFR Addition: The Role of β-Dimethylaminomethyl SubstitutionShuhua Ma, Heeral Patel, Craig A Peeples, et al.
Journal of Chemical Theory and Computation|October 7, 2016
All-Atom Continuous Constant pH Molecular Dynamics With Particle Mesh Ewald and Titratable WaterYandong Huang, Wei Chen, Jason A Wallace, et al.
Proceedings of the National Academy of Sciences of the United States of America|September 25, 2020
Alternative proton-binding site and long-distance coupling in Escherichia coli sodium-proton antiporter NhaAJack A Henderson, Yandong Huang, Oliver Beckstein, et al.
The Journal of Innovations in Cardiac Rhythm Management|June 2, 2020
Comparison of Leadless Pacing and Temporary Externalized Pacing Following Cardiac Implanted Device ExtractionHolly Gonzales, Travis D Richardson, Jay A Montgomery, et al.
Plos One|May 26, 2018
Predicting opioid receptor binding affinity of pharmacologically unclassified designer substances using molecular dockingChristopher R Ellis, Naomi L Kruhlak, Marlene T Kim, et al.
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