Search

Categories

Biological and Medicinal Chemistry

(1)

Physical Chemistry

(1)

Theoretical and Computational Chemistry

(4)

Content Types

Working Paper

(4)

Published Date

Over 3 years

(3)

Last 3 years

(1)

Keywords

Conformational Sampling

Authors

4 results in Keywords: Conformational Sampling

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

467

Downloads

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

210

Downloads

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

344

Downloads

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

873

Downloads

1

Citations