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Biological and Medicinal Chemistry

Working Paper

Ring Puckering Landscapes of Glycosaminoglycan-Related Monosaccharides from Molecular Dynamics Simulations

Irfan Alibay, Richard Bryce

Version 1 posted 01 July 2019

444

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Physical Chemistry

Working Paper

A General Picture of Cucurbit[8]uril Host-Guest Binding

Zhaoxi Sun, Zhe Huai, Qiaole He, Zhirong Liu

Version 1 posted 20 July 2021

510

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Biological and Medicinal Chemistry

Working Paper

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

184

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Theoretical and Computational Chemistry

Working Paper

Identification of rare Lewis oligosaccharide conformers in aqueous solution using enhanced sampling molecular dynamics

Irfan Alibay, Kepa K. Burusco, Neil J. Bruce, Richard A. Bryce

Version 1 posted 05 October 2017

433

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Theoretical and Computational Chemistry

Working Paper

Enhancing the Inhomogeneonus Photodynamics of Canonical Bacteriophytochrome

Jakub Rydzewski, Katarzyna Walczewska-Szewc, Sylwia Czach, Wiesław Nowak, Krzysztof Kuczera

Version 2 posted 17 December 2021

234

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Theoretical and Computational Chemistry

Working Paper

Mechanistic Insights into Passive Membrane Permeability of Drug-Like Molecules from a Weighted Ensemble of Trajectories

She Zhang, Jeff Thompson, Junchao Xia, Anthony Bogetti, Forrest York, Geoffrey Skillman, Lillian Chong, David LeBard

Version 1 posted 20 December 2021

433

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Theoretical and Computational Chemistry

Working Paper

Targeting RdRp of SARS-CoV-2 with de novo molecule generation

Amal Vijay, Venkata Sai Sreyas Adury, Arnab Mukherjee

Version 1 posted 10 May 2023

198

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Biological and Medicinal Chemistry

Working Paper

Virtual reality sampled pathways guide free energy calculation of protein-ligand binding

Helen Deeks, Kirill Zinovjev, Jonathan Barnoud, Adrian Mulholland, Marc van der Kamp, David Glowacki

Version 1 posted 19 April 2022

334

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Theoretical and Computational Chemistry

Working Paper

Simulation-Guided Conformational Space Exploration to Assess Reactive Conformations of a Ribozyme

Sélène Forget, Marie Juillé, Élise Duboué-Dijon, Guillaume Stirnemann

Version 1 posted 08 March 2024

160

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Physical Chemistry

Working Paper

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

77

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Refine Search

49 results in Enhanced sampling in Keywords: Enhanced sampling

Ring Puckering Landscapes of Glycosaminoglycan-Related Monosaccharides from Molecular Dynamics Simulations

A General Picture of Cucurbit[8]uril Host-Guest Binding

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

Identification of rare Lewis oligosaccharide conformers in aqueous solution using enhanced sampling molecular dynamics

Enhancing the Inhomogeneonus Photodynamics of Canonical Bacteriophytochrome

Mechanistic Insights into Passive Membrane Permeability of Drug-Like Molecules from a Weighted Ensemble of Trajectories

Targeting RdRp of SARS-CoV-2 with de novo molecule generation

Virtual reality sampled pathways guide free energy calculation of protein-ligand binding

Simulation-Guided Conformational Space Exploration to Assess Reactive Conformations of a Ribozyme

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

49 results in Keywords: Enhanced sampling