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Physical Chemistry

Working Paper

Protonated nucleobases are not fully ionized and may form stable base pairs in the crystalline state

Prashant Kumar, Małgorzata Katarzyna Cabaj, Aleksandra Pazio, Paulina Maria Dominiak

Version 1 posted 12 December 2017

485

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Physical Chemistry

Working Paper

Exceptional electrostatic phenomenon in ultrathin nanorods: the terminal σ‑hole

Hengyue Xu, Daqin Guan

Version 1 posted 26 November 2021

244

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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

180

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Earth, Space, and Environmental Chemistry

Working Paper

Molecular Modelling of Ionic Liquids: Force-Field Validation and Thermodynamic Perspective from Large-Scale Fast-Growth Solvation Free Energy Calculations

Zhaoxi Sun, Mao Wang, Qiaole He, Zhirong Liu

Version 1 posted 03 January 2022

240

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3

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Catalysis

Working Paper

Influence of the Greater Protein Environment on the Electrostatic Potential in Metalloenzyme Active Sites: the Case of Formate Dehydrogenase

Azadeh Nazemi, Adam Steeves, Heather Kulik

Version 1 posted 27 December 2021

263

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: I. Standard Procedure

Xiao Liu, Lei Zheng, Chu Qin, John Z.H. Zhang, Zhaoxi Sun

Version 1 posted 11 July 2022

236

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1

Citations

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

152

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Redox Properties of Flavin in BLUF and LOV Photoreceptor Proteins from Hybrid QM/MM Molecular Dynamics Simulation

Murat Kılıç, Bernd Ensing

Version 1 posted 14 September 2023

108

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Chemical Engineering and Industrial Chemistry

Working Paper

Chemical Accuracy Prediction of Molecular Solvation and Partition in Ionic Liquids with Educated Estimators

Zuo-yuan Zhang, Xiaohui Wang, Qiaole He, Zhaoxi Sun

Version 1 posted 24 August 2023

63

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Chemical Engineering and Industrial Chemistry

Working Paper

Molecular Modelling of Ionic Liquids: Perfluorinated Anionic Species with Enlarged Halogen Substitutions

Zhaoxi Sun, Lei Zheng, Zuo-yuan Zhang, Yalong Cong, Jingjing Yang, Xiaohui Wang

Version 1 posted 13 December 2022

162

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1

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Refine Search

16 results in Electrostatic potential in Keywords: Electrostatic potential

Protonated nucleobases are not fully ionized and may form stable base pairs in the crystalline state

Exceptional electrostatic phenomenon in ultrathin nanorods: the terminal σ‑hole

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

Molecular Modelling of Ionic Liquids: Force-Field Validation and Thermodynamic Perspective from Large-Scale Fast-Growth Solvation Free Energy Calculations

Influence of the Greater Protein Environment on the Electrostatic Potential in Metalloenzyme Active Sites: the Case of Formate Dehydrogenase

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: I. Standard Procedure

Host Dynamics under General-Purpose Force Fields

Redox Properties of Flavin in BLUF and LOV Photoreceptor Proteins from Hybrid QM/MM Molecular Dynamics Simulation

Chemical Accuracy Prediction of Molecular Solvation and Partition in Ionic Liquids with Educated Estimators

Molecular Modelling of Ionic Liquids: Perfluorinated Anionic Species with Enlarged Halogen Substitutions

16 results in Keywords: Electrostatic potential