Search

Theoretical and Computational Chemistry

Working Paper

Long-Range Entropic Effects on Protein Intrinsically Disordered Regions

Joao Victor de Souza Cunha, Agnieszka K. Bronowska

Version 1 posted 12 February 2019

871

Downloads

Theoretical and Computational Chemistry

Working Paper

BAR-based Optimum Adaptive Steered MD for Configurational Sampling

Xiaohui Wang, Xingzhao Tu, Boming Deng, John Z. H. Zhang, Zhaoxi Sun

Version 2 posted 10 January 2019

1,311

Downloads

Physical Chemistry

Working Paper

On the Chemistry and Mobility of Hydrogen in the Interstitial Space of Layered Crystals H-BN, MoS2 and Graphite

Agnieszka Kuc, Yun An, Petko Petkov, Marcelo Lozada-Hidalgo, Thomas Heine

Version 1 posted 10 December 2018

808

Downloads

Theoretical and Computational Chemistry

Working Paper

Modelling the Hydrolysis of Iron-Sulfur Clusters

Murilo H. Teixeira, Felipe Curtolo, Sofia R. G. Camilo, Martin J. Field, Peng Zheng, Hongbin Li, Guilherme M. Arantes

Version 1 posted 09 October 2019

488

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

Physical Chemistry

Working Paper

SAMPL7 TrimerTrip Host-Guest Binding Poses and Binding Affinities from Spherical-Coordinates-Biased Simulations

Zhaoxi Sun

Version 2 posted 27 July 2020

584

Downloads

Physical Chemistry

Working Paper

BAR-Based Multi-dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscape: From Semi-Empirical to Ab Initio

Zhaoxi Sun

Version 2 posted 23 September 2019

721

Downloads

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

498

Downloads

Biological and Medicinal Chemistry

Working Paper

Glycosylation as a key for enhancing drug recognition into spike glycoprotein of SARS-CoV-2

Georcki Ropón-Palacios, Jhon Pérez-Silva, Ricardo Rojas-Humpire, Gustavo E. Olivos-Ramírez, Manuel Chenet-Zuta, Victor Cornejo-Villanueva, Sheyla Carmen-Sifuentes, Kewin Otazu, Yaritza L. Ramirez-Díaz, Ihosvany Camps

Version 1 posted 09 December 2021

228

Downloads

Physical Chemistry

Working Paper

BAR-Based Multi-Dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscape

Xiaohui Wang, Qiaole He, Zhaoxi Sun

Version 2 posted 08 March 2019

1,197

Downloads

Refine Search

16 results in Free Energy Landscape in Keywords: Free Energy Landscape

Long-Range Entropic Effects on Protein Intrinsically Disordered Regions

BAR-based Optimum Adaptive Steered MD for Configurational Sampling

On the Chemistry and Mobility of Hydrogen in the Interstitial Space of Layered Crystals H-BN, MoS2 and Graphite

Modelling the Hydrolysis of Iron-Sulfur Clusters

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

SAMPL7 TrimerTrip Host-Guest Binding Poses and Binding Affinities from Spherical-Coordinates-Biased Simulations

BAR-Based Multi-dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscape: From Semi-Empirical to Ab Initio

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

Glycosylation as a key for enhancing drug recognition into spike glycoprotein of SARS-CoV-2

BAR-Based Multi-Dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscape

16 results in Keywords: Free Energy Landscape