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Theoretical and Computational Chemistry

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A simple, efficient and universal energy decomposition analysis method based on dispersion-corrected density functional theory

Tian Lu, Qinxue Chen

Version 1 posted 27 June 2023

1,807

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Theoretical and Computational Chemistry

Working Paper

An automated Calculation Pipeline for Differential Pair Interaction Energies with Molecular Force Fields using the Tinker Molecular Modeling Package

Felix Bänsch, Mirco Daniel, Harald Lanig, Christoph Steinbeck, Achim Zielesny

Version 1 posted 08 February 2024

196

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Physical Chemistry

Working Paper

Prediction of Binding Pose and Affinity of SARS-CoV-2 Main Protease and Repositioned Drugs by Combining Docking, Molecular Dynamics, and Fragment Molecular Orbital Calculations

Yuma Handa, Koji Okuwaki, Yusuke Kawashima, Ryo Hatada, Yuji Mochizuki, Yuto Komeiji, Shigenori Tanaka, Takayuki Furuishi, Etsuo Yonemochi, Teruki Honma, Kaori Fukuzawa

Version 1 posted 25 July 2023

223

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Theoretical and Computational Chemistry

Working Paper

van der Waals Potential: An Important Complement to Molecular Electrostatic Potential in Studying Intermolecular Interactions

Tian Lu, Qinxue Chen

Version 2 posted 13 May 2020

1,617

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Biological and Medicinal Chemistry

Working Paper

Molecular Recognition of SARS-CoV-2 Spike Glycoprotein: Quantum Chemical Hot Spot and Epitope Analyses

Chiduru Watanabe, Yoshio Okiyama, Shigenori Tanaka, Kaori Fukuzawa, Teruki Honma

Version 3 posted 27 November 2020

997

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2

Citations

Organic Chemistry

Working Paper

A Double Bond Between Two Molecules

Shota Kino, Shusaku Ukai, Norihito Fukui, Rie Haruki, Reiji Kumai, Qian Wang, Satoshi Horike, Quan Manh Phung, Dage Sundholm, Hiroshi Shinokubo

Version 1 posted 01 November 2023

976

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Theoretical and Computational Chemistry

Working Paper

Accuracy of projected atomic virtual orbital space in embedding applications

Ádám B. Szirmai, Bónis Barcza, Attila Tajti, Péter G. Szalay

Version 2 posted 22 April 2024

163

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Physical Chemistry

Working Paper

Molecular Understanding for Motion Modes of Oil Droplets in Aqueous Solutions of Ester- and Amide-Containing Cationic Surfactants

Kazuki Ueno, Yuuki Ishiwatari, Ken Sasaki, Tomoya Kojima, Atsuro Takai, Kouichi Asakura, Noriyoshi Arai, Taisuke Banno

Version 1 posted 01 October 2024

60

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Theoretical and Computational Chemistry

Working Paper

A Quantum Chemical Study on the Anti-SARS-CoV-2 Activity of TMPRSS2 Inhibitors

Akihiro Kondo, Kazuhiro J. Fujimoto, Takeshi Yanai

Version 1 posted 23 January 2023

117

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1

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Theoretical and Computational Chemistry

Working Paper

QTAIM-Based Local Potential Energy Model: Applications and Limitations to Quantify the Binding Energy of Intra/intermolecular Interactions

CAIO FIRME

Version 1 posted 13 July 2020

345

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13 results in intermolecular interaction in Keywords: intermolecular interaction

A simple, efficient and universal energy decomposition analysis method based on dispersion-corrected density functional theory

An automated Calculation Pipeline for Differential Pair Interaction Energies with Molecular Force Fields using the Tinker Molecular Modeling Package

Prediction of Binding Pose and Affinity of SARS-CoV-2 Main Protease and Repositioned Drugs by Combining Docking, Molecular Dynamics, and Fragment Molecular Orbital Calculations

van der Waals Potential: An Important Complement to Molecular Electrostatic Potential in Studying Intermolecular Interactions

Molecular Recognition of SARS-CoV-2 Spike Glycoprotein: Quantum Chemical Hot Spot and Epitope Analyses

A Double Bond Between Two Molecules

Accuracy of projected atomic virtual orbital space in embedding applications

Molecular Understanding for Motion Modes of Oil Droplets in Aqueous Solutions of Ester- and Amide-Containing Cationic Surfactants

A Quantum Chemical Study on the Anti-SARS-CoV-2 Activity of TMPRSS2 Inhibitors

QTAIM-Based Local Potential Energy Model: Applications and Limitations to Quantify the Binding Energy of Intra/intermolecular Interactions

13 results in Keywords: intermolecular interaction