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Jana Shen

5 results in Authors: Jana Shen

Theoretical and Computational Chemistry

Constant-pH Simulations with the Polarizable Atomic Multipole AMOEBA Force Field

Andrew Thiel, Matthew Speranza, Sanika Jadhav, Lewis Stevens, Daniel Unruh, Pengyu Ren, Jay Ponder, Jana Shen, Michael Schnieders

Version 1 posted 18 October 2023

309

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Theoretical and Computational Chemistry

Constant pH Molecular Dynamics Reveals How Proton Release Drives the Conformational Transition of a Transmembrane Efflux Pump

Jana Shen, Zhi Yue, Helen Zgurskaya, Wei Chen

Version 1 posted 16 October 2017

490

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Theoretical and Computational Chemistry

GPU-Accelerated Implementation of Continuous Constant pH Molecular Dynamics in Amber: pKa Predictions with Single-pH Simulations

Robert C. Harris, Jana Shen, Yandong Huang

Version 2 posted 25 October 2019

971

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Theoretical and Computational Chemistry

pH-Dependent Cooperativity and Existence of a Dry Molten Globule in the Folding of a Miniprotein BBL

Jana Shen, Zhi Yue

Version 1 posted 16 October 2017

449

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Theoretical and Computational Chemistry

Quantum Descriptors for Predicting and Understanding the Structure-Activity Relationships of Michael Acceptor Warheads

Ruibin Liu, Erik Vazquez-Montelongo, Shuhua Ma, Jana Shen

Version 2 posted 07 July 2023

491

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