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5 results in Keywords: conformational sampling

Theoretical and Computational Chemistry

High Pressure Conformational Sampling

Felix Zeller, Philipp Pracht, Tim Neudecker

Version 1 posted 02 December 2024

80

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Theoretical and Computational Chemistry

Exploring Protocols to Build Reservoirs to Accelerate Replica Exchange MD Simulations

koushik kasavajhala, kenneth lam, Carlos Simmerling

Version 1 posted 20 May 2020

483

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Theoretical and Computational Chemistry

Assessing the Sequence Dependence of Pyrimidine-Pyrimidone (6-4) Photoproduct in a Duplex Double-Stranded DNA: A Challenge for Microsecond Range Simulation

Natacha Gillet, Alessio Bartocci, Elise Dumont

Version 1 posted 18 December 2020

348

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Theoretical and Computational Chemistry

Conformational Sampling for Transition State Searches on a Computational Budget

Qiyuan Zhao, Hsuan-Hao Hsu, Brett Savoie

Version 1 posted 10 December 2021

897

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1

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Biological and Medicinal Chemistry

A General Picture of Cucurbit[8]uril Host-Guest Binding: Recalibrating Bonded Interactions

Zhaoxi Sun, Qiaole He, Zhihao Gong, Payam Kalhor, Zhe Huai, Zhirong Liu

Version 1 posted 07 October 2021

551

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