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Theoretical and Computational Chemistry

Working Paper

Aggregation of Lipid A Variants: a Hybrid Particle-Field Model

Antonio De Nicola, Thereza A. Soares, Sigbjørn Løland Bore, G. J. Agur Sevink, Michele Cascella, Giuseppe Milano

Version 1 posted 29 November 2019

413

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Theoretical and Computational Chemistry

Working Paper

Local Structuring of Diketopyrrolopyrrole (DPP)-Based Semiconducting Polymers Using Molecular Dynamics Simulations

Maryam Reisjalali, Jose Javier Burgos Marmol, Alessandro Troisi

Version 1 posted 04 May 2020

501

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Physical Chemistry

Working Paper

Structure and Dynamics of Spherical and Rodlike Alkyl Ethoxylate Surfactant Micelles Investigated Using NMR Relaxation and Atomistic Molecular Dynamics Simulations

Allison Edwards, Abdolreza Javidialesaadi, Katie Weigandt, George Stan, Charles Eads

Version 1 posted 30 April 2019

391

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Materials Science

Working Paper

Rheological Behavior of Polymer Nanocomposites Filled with Spherical Nanoparticles: Insights from Molecular Dynamics Simulation

Haoxiang Li, Haoyu WU, Wenfeng Zhang, Xiuying Zhao, Yangyang Gao, Liqun Zhang

Version 1 posted 24 March 2021

387

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Physical Chemistry

Working Paper

SARS-CoV-2 RdRp Follows Asynchronous Translocation Pathway for Viral Transcription and Replication

Xiaowei Wang, Yuan Yao, Xin Gao, Lu Zhang

Version 1 posted 15 June 2022

213

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Biological and Medicinal Chemistry

Working Paper

Utilization of an Optimized AlphaFold Protein Model for Structure-Based Design of a Selective HDAC11 Inhibitor with Anti-neuroblastoma Activity

Fady Baselious, Sebastian Hilscher, Sven Hagemann, Sunita Tripathee, Dina Robaa, Cyril Barinka, Stefan Hüttelmaier, Mike Schutkowski, Wolfgang Sippl

Version 1 posted 09 January 2024

265

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Theoretical and Computational Chemistry

Working Paper

Insights into Serotonin-Receptor Binding and Stability via Molecular Dynamics Simulations: Key Residues for Electrostatic Interactions and Signal Transduction

Arunima Verma, padmabati mondal

Version 1 posted 15 April 2024

109

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Biological and Medicinal Chemistry

Working Paper

Deciphering the selectivity of CBL-B inhibitors using all-atom molecular dynamics and machine learning

Feng Zhou, Haolin Du, Weiqiang Fu, Yang Wang, yingsheng zhang

Version 1 posted 24 August 2023

361

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Theoretical and Computational Chemistry

Review

Efficient Method for Achieving Electronic Coupling in TEMPO/TEMPO+ System

Souvik Mitra, Clara Zens, Stephan Kupfer, Diddo Diddens

Version 2 posted 04 June 2024

226

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Theoretical and Computational Chemistry

Working Paper

Base Stacking and Sugar Orientations Contribute to Chiral Recognition of Single-Walled Carbon Nanotubes by Short ssDNAs

Sayantani Chakraborty, Lela Vukovic, Enrique Ebarguen, Kevin Chacon, Milena Petkovic

Version 2 posted 23 June 2023

125

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Refine Search

28 results in MD, molecular dynamics simulation in Keywords: MD, molecular dynamics simulation

Aggregation of Lipid A Variants: a Hybrid Particle-Field Model

Local Structuring of Diketopyrrolopyrrole (DPP)-Based Semiconducting Polymers Using Molecular Dynamics Simulations

Structure and Dynamics of Spherical and Rodlike Alkyl Ethoxylate Surfactant Micelles Investigated Using NMR Relaxation and Atomistic Molecular Dynamics Simulations

Rheological Behavior of Polymer Nanocomposites Filled with Spherical Nanoparticles: Insights from Molecular Dynamics Simulation

SARS-CoV-2 RdRp Follows Asynchronous Translocation Pathway for Viral Transcription and Replication

Utilization of an Optimized AlphaFold Protein Model for Structure-Based Design of a Selective HDAC11 Inhibitor with Anti-neuroblastoma Activity

Insights into Serotonin-Receptor Binding and Stability via Molecular Dynamics Simulations: Key Residues for Electrostatic Interactions and Signal Transduction

Deciphering the selectivity of CBL-B inhibitors using all-atom molecular dynamics and machine learning

Efficient Method for Achieving Electronic Coupling in TEMPO/TEMPO+ System

Base Stacking and Sugar Orientations Contribute to Chiral Recognition of Single-Walled Carbon Nanotubes by Short ssDNAs

28 results in Keywords: MD, molecular dynamics simulation