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Physical Chemistry

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Gaussian Accelerated Molecular Dynamics

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4 results in Keywords: Gaussian Accelerated Molecular Dynamics

Theoretical and Computational Chemistry

Binding of Azobenzene and p-Diaminoazobenzene to the Human Voltage-Gated Sodium Channel NaV1.4

Vito F. Palmisano, Carlos Gómez-Rodellar, Hannah Pollak, Gustavo Cárdenas, Ben Corry, Shirin Faraji, Juan Jose Nogueira

Version 1 posted 02 December 2020

447

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Theoretical and Computational Chemistry

Gaussian accelerated molecular dynamics with the weighted ensemble method: a hybrid method improves thermodynamic and kinetic sampling

Surl-Hee Ahn, Anupam Ojha, Rommie Amaro, James McCammon

Version 2 posted 03 August 2021

1,202

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Theoretical and Computational Chemistry

An Efficient GaMD Multi-Level Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems

Fréderic Célerse, Theo Jaffrelot-Inizan, Louis Lagardère, Olivier Adjoua, Pierre Monmarché, Yinglong Miao, Etienne Derat, Jean-Philip Piquemal

Version 4 posted 03 December 2021

970

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Physical Chemistry

Analogies and differences in the photoactivation mechanism of bathy and canonical bacteriophytochromes revealed by multiscale modeling

Giacomo Salvadori, Benedetta Mennucci

Version 1 posted 25 April 2024

119

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