Search

Biological and Medicinal Chemistry

Working Paper

Host Dynamics under General-Purpose Force Fields

Xiaohui Wang, Zhe Huai, Zhaoxi Sun

Version 2 posted 04 May 2023

198

Downloads

1

Citations

Physical Chemistry

Working Paper

Potential-Energy Surfaces Sampled in Cremer–Pople Coordinates and Represented by Common Force Field Functionals for Small-cyclic Molecules

Evangelia Charvati, Huai Sun

Version 1 posted 28 December 2022

194

Downloads

Biological and Medicinal Chemistry

Working Paper

Primary vs Secondary: Directionalized Guest Coordination in β-Cyclodextrin Derivatives

Zhaoxi Sun, Lei Zheng, Kai Wang, Zhe Huai, Zhirong Liu

Version 1 posted 22 June 2022

290

Downloads

1

Citations

Physical Chemistry

Working Paper

Predicting Single-Substance Phase Diagrams: A Kernel Approach on Graph Representations of Molecules

Yan Xiang, Yu-Hang Tang, Hongyi Liu, Guang Lin, Huai Sun

Version 1 posted 03 March 2021

406

Downloads

Physical Chemistry

Working Paper

SAMPL7 TrimerTrip Host-Guest Binding Affinities from Extensive Alchemical and End-Point Free Energy Calculations

Zhe Huai, Huaiyu Yang, Xiao Li, Zhaoxi Sun

Version 2 posted 29 September 2020

713

Downloads

Theoretical and Computational Chemistry

Working Paper

A Comparative Study of Marginalized Graph Kernel and Message Passing Neural Network

Yan Xiang, Yu-Hang Tang, Guang Lin, Huai Sun

Version 2 posted 21 July 2021

702

Downloads

Chemical Engineering and Industrial Chemistry

Working Paper

Molecular Modelling of Ionic Liquids: General Guidelines on Fixed-Charge Force Fields for Balanced Descriptions

Zhaoxi Sun, Zhihao Gong, Lei Zheng, Payam Kalhor, Zhe Huai, Zhirong Liu

Version 2 posted 30 June 2022

493

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

207

Downloads

Biological and Medicinal Chemistry

Working Paper

HSADab: A Comprehensive Database for Human Serum Albumin

Lei Zheng, Zhaoyi Zeng, Yao Zhao, Xiao Liu, Zhe Huai, Xudong Zhang, Zhaoxi Sun, John Z.H. Zhang

Version 1 posted 20 May 2024

150

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

543

Downloads

Refine Search

10 results in Huai Sun in Authors: Huai Sun

Host Dynamics under General-Purpose Force Fields

Potential-Energy Surfaces Sampled in Cremer–Pople Coordinates and Represented by Common Force Field Functionals for Small-cyclic Molecules

Primary vs Secondary: Directionalized Guest Coordination in β-Cyclodextrin Derivatives

Predicting Single-Substance Phase Diagrams: A Kernel Approach on Graph Representations of Molecules

SAMPL7 TrimerTrip Host-Guest Binding Affinities from Extensive Alchemical and End-Point Free Energy Calculations

A Comparative Study of Marginalized Graph Kernel and Message Passing Neural Network

Molecular Modelling of Ionic Liquids: General Guidelines on Fixed-Charge Force Fields for Balanced Descriptions

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

HSADab: A Comprehensive Database for Human Serum Albumin

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

10 results in Authors: Huai Sun