Search

Theoretical and Computational Chemistry

Working Paper

Dyad orientation-dependent regulation of SARS-CoV 2 protease: towards informed structure-based drug discovery

Khaled Abdel-Maksoud, Mohamed Ali al-Badri, Christian Lorenz, Jonathan Essex

Version 1 posted 16 November 2022

109

Downloads

Theoretical and Computational Chemistry

Working Paper

Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo

Gregory Ross, Ellery Russell, Yuqing Deng, Chao Lu, Edward Harder, Robert Abel, Lingle Wang

Version 1 posted 02 July 2020

1,018

Downloads

2

Citations

Theoretical and Computational Chemistry

Working Paper

Molecular Dynamics Simulations of Two-Step Process Enable Room-Temperature Synthesis of α-FAPbI3

Paramvir Ahlawat, Haizhou Lu, Amita Ummadisingu, Haiyang Niu, Michele Invernizzi, Shaik M. Zakeeruddin, Anders Hagfeldt, Michael Grätzel, Ursula Rothlisberger, Michele Parrinello

Version 1 posted 14 October 2020

1,322

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Phase diagram of the TIP4P/Ice water model by enhanced sampling simulations

Sigbjørn L. Bore, Pablo M. Piaggi, Roberto Car, Francesco Paesani

Version 1 posted 29 April 2022

642

Downloads

1

Citations

Physical Chemistry

Working Paper

Similarity scores of vibrational spectra reveal the atomistic structure of pentapeptides in multiple basins

Hiroki Otaki, Shun-ichi Ishiuchi, Masaaki Fujii, Yuji Sugita, Kiyoshi Yagi

Version 1 posted 24 February 2023

114

Downloads

Biological and Medicinal Chemistry

Working Paper

Complex Loop Dynamics Underpin Activity, Specificity and Evolvability in the (βα)8 Barrel Enzymes of Histidine and Tryptophan Biosynthesis

Adrian Romero-Rivera, Marina Corbella, Antonietta Parracino, Wayne M. Patrick, Shina Caroline Lynn Kamerlin

Version 1 posted 27 January 2022

278

Downloads

Theoretical and Computational Chemistry

Working Paper

Correction Terms for Calculating Binding Free Energy Using Rates from Nonequilibrium Simulations

Robert Hall, Tom Dixon, Alex Dickson

Version 1 posted 27 February 2020

489

Downloads

Theoretical and Computational Chemistry

Working Paper

Q-RepEx: A Python Pipeline to Increase the Sampling of Empirical Valence Bond Simulations

Sebastian Brickel, Andrey O. Demkiv, Rory M. Crean, Gaspar P. Pinto, Shina Caroline Lynn Kamerlin

Version 1 posted 18 November 2022

190

Downloads

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

180

Downloads

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

Downloads

Refine Search

47 results in enhanced sampling in Keywords: enhanced sampling

Dyad orientation-dependent regulation of SARS-CoV 2 protease: towards informed structure-based drug discovery

Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo

Molecular Dynamics Simulations of Two-Step Process Enable Room-Temperature Synthesis of α-FAPbI3

Phase diagram of the TIP4P/Ice water model by enhanced sampling simulations

Similarity scores of vibrational spectra reveal the atomistic structure of pentapeptides in multiple basins

Complex Loop Dynamics Underpin Activity, Specificity and Evolvability in the (βα)8 Barrel Enzymes of Histidine and Tryptophan Biosynthesis

Correction Terms for Calculating Binding Free Energy Using Rates from Nonequilibrium Simulations

Q-RepEx: A Python Pipeline to Increase the Sampling of Empirical Valence Bond Simulations

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

47 results in Keywords: enhanced sampling