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6 results in Keywords: Markov State Models

Theoretical and Computational Chemistry

Non-Markovian Dynamic Models Identify Non-Canonical KRAS-VHL Encounter Complex Conformations for Novel PROTAC Design

Yunrui Qiu, Rafal P. Wiewiora, Jesus A. Izaguirre, Huafeng Xu, Woody Sherman, Weiping Tang, Xuhui Huang

Version 1 posted 11 June 2024

639

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Theoretical and Computational Chemistry

Markov state models: to optimize or not to optimize

Robert Arbon, Yanchen Zhu, Antonia S. J. S. Mey

Version 2 posted 16 October 2023

391

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Biological and Medicinal Chemistry

Running and analyzing massively parallel molecular simulations

Sukrit Singh, Sonya Hanson

Version 1 posted 15 October 2024

365

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Theoretical and Computational Chemistry

Extended Peptide Basis Set for Variational Markov Models: Secondary Structure, Orthonormality, and Undersampled Transitions

Louis Martini, Bettina Keller

Version 1 posted 02 November 2018

664

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Biological and Medicinal Chemistry

Molecular Basis of Glucose Transport Mechanism in Plants

Balaji Selvam, Ya-Chi Yu, Liqing Chen, Diwakar Shukla

Version 1 posted 30 April 2019

598

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Physical Chemistry

The Substrate Import Mechanism of the Human Serotonin Transporter

Matthew Chan, Balaji Selvam, Heather Young, Erik Procko, Diwakar Shukla

Version 2 posted 10 April 2020

1,254

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1

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