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Theoretical and Computational Chemistry

Working Paper

A Molecular Dynamics Simulation Study of the Effects of βGln114 Mutation on the Dynamic Behavior of the Catalytic Site of the Tryptophan Synthase

Anupom Roy, Mikko Karttunen

Version 1 posted 18 December 2023

202

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Biological and Medicinal Chemistry

Working Paper

Allosteric Modulation of PCSK9-LDLR Interaction: Can Structureless Loops be Drug Targets?

Ipsita Basu, Krishnendu Sinha, Zacharia Shah, Salim Shah, Suman Chakrabarty

Version 1 posted 31 October 2022

439

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Nanoscience

Working Paper

Oligolysine Promotes and Inhibits DNA Condensate Formation

Hiroaki Ohno, Takuya Mabuchi, Yosuke Ochi, Junichi Taira, Yusuke Sato

Version 2 posted 04 October 2024

193

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Theoretical and Computational Chemistry

Review

Recent progress in modeling and simulation of biomolecular crowding and condensation inside cells

Apoorva Mathur, Rikhia Ghosh, Ariane Nunes-Alves

Version 2 posted 30 October 2024

332

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Theoretical and Computational Chemistry

Working Paper

How domain segregation in ionic liquids stabilizes nanoparticles and establish long-range ordering – a computational study

Kalil Bernardino

Version 1 posted 05 April 2024

125

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Theoretical and Computational Chemistry

Working Paper

Analysis of protein-glycan recognition using absolute binding free energies

Richard Bryce, Irfan Alibay, Philip Biggin, Sondos Musleh

Version 1 posted 24 June 2024

157

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Theoretical and Computational Chemistry

Working Paper

Construction of PROTAC-Mediated Ternary Complex Structure Distribution Profiles Using Extensive Conformational Search

Genki Kudo, Takumi Hirao, Ryuhei Harada, Yasuteru Shigeta, Takatsugu Hirokawa, Ryunosuke Yoshino

Version 1 posted 17 April 2024

408

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Theoretical and Computational Chemistry

Working Paper

A Computational Investigation on Eumelanin-Drug Binding in Aqueous Solution

Sepideh Soltani, Anupom Roy, Arto Urtti, Mikko Karttunen

Version 1 posted 18 December 2023

188

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Theoretical and Computational Chemistry

Working Paper

Effect of Temperature on Surfactant Adsorption at the Liquid-Liquid Interface: Insights from Molecular Dynamics Simulations

Lei Li, Zhu Liu

Version 1 posted 29 February 2024

134

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Earth, Space, and Environmental Chemistry

Working Paper

Ab Initio Molecular Dynamics Simulations of Atmospheric Molecular Clusters Boosted by Neural Networks

Jakub Kubečka, Daniel Ayoubi, Zeyuan Tang, Yosef Knattrup, Morten Engsvang, Haide Wu, Jonas Elm

Version 1 posted 01 July 2024

194

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65 results in Molecular dynamics simulation in Keywords: Molecular dynamics simulation

A Molecular Dynamics Simulation Study of the Effects of βGln114 Mutation on the Dynamic Behavior of the Catalytic Site of the Tryptophan Synthase

Allosteric Modulation of PCSK9-LDLR Interaction: Can Structureless Loops be Drug Targets?

Oligolysine Promotes and Inhibits DNA Condensate Formation

Recent progress in modeling and simulation of biomolecular crowding and condensation inside cells

How domain segregation in ionic liquids stabilizes nanoparticles and establish long-range ordering – a computational study

Analysis of protein-glycan recognition using absolute binding free energies

Construction of PROTAC-Mediated Ternary Complex Structure Distribution Profiles Using Extensive Conformational Search

A Computational Investigation on Eumelanin-Drug Binding in Aqueous Solution

Effect of Temperature on Surfactant Adsorption at the Liquid-Liquid Interface: Insights from Molecular Dynamics Simulations

Ab Initio Molecular Dynamics Simulations of Atmospheric Molecular Clusters Boosted by Neural Networks

65 results in Keywords: Molecular dynamics simulation