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Theoretical and Computational Chemistry

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Phase-field modelling of molecular dynamics with diffusive motions

Kairi Masuda

Version 1 posted 30 August 2022

148

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Theoretical and Computational Chemistry

Working Paper

DeepWEST: Deep learning of kinetic models with the Weighted Ensemble Simulation Toolkit for enhanced sampling

Anupam Ojha, Saumya Thakur, Surl-Hee Ahn, Rommie Amaro

Version 3 posted 02 December 2022

820

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Theoretical and Computational Chemistry

Working Paper

Revealing the effect of stereocontrol on intermolecular interactions between abiotic, sequence-defined polyurethanes and a ligand

Maksymilian Szatko, Weronika Forysiak, Sara Kozub, Tadeusz Andruniów, Roza Szweda

Version 2 posted 29 April 2024

390

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Theoretical and Computational Chemistry

Working Paper

Molecular Insights into the Binding Interaction of the First Class of Potent Small Molecules Disrupting the YAP-TEAD Protein-Protein Interaction

Ernest Awoonor-Williams, Callum Dickson, Pascal Furet, Andrei Golosov, Viktor Hornak

Version 1 posted 07 March 2023

654

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Theoretical and Computational Chemistry

Working Paper

Dynamic Behavior and Substrate Interactions of the Polymyxin Resistance Determinant MCR-1 Investigated by Extended Molecular Dynamics Simulations in the Membrane Environment

Emily Lythell, Reynier Suardíaz, Philip Hinchliffe, Sofia Oliveira, Marc van der Kamp, James Spencer, Adrian Mulholland

Version 1 posted 25 April 2024

148

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Physical Chemistry

Working Paper

Electrostatic aspect of the proton reactivity in concentrated electrolyte solutions

Alicia van Hees, Chao Zhang

Version 1 posted 10 October 2024

106

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Theoretical and Computational Chemistry

Working Paper

Calculating Absorption and Fluorescence Spectra for Chromophores in Solution with Ensemble Franck-Condon Methods

Ajay Khanna, Sapana Shedge, Tim Zuehlsdorff, Christine Isborn

Version 2 posted 01 July 2024

300

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Theoretical and Computational Chemistry

Working Paper

A Cutoff-based Method with Charge-distribution-data Driven Pair Potentials for Efficiently Estimating Electrostatic Interactions in Molecular System

Ikuo Fukuda, Kei Moritsugu, Junichi Higo, Yoshifumi Fukunishi

Version 1 posted 21 August 2023

159

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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

211

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Theoretical and Computational Chemistry

Working Paper

Unveiling the Full Dynamical and Reactivity Profiles of Acetylcholinesterase: A Comprehensive All-Atom Investigation

Frédéric Célerse, Louis Lagardère, Yasmine Bouchibti, Florian Nachon, Laurent Verdier, Jean-Philip Piquemal, Etienne Derat

Version 1 posted 17 November 2023

330

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44 results in Coil Coatings, Molecular Dynamics, Flory Huggins, Coarse-grained in Keywords: Coil Coatings, Molecular Dynamics, Flory Huggins, Coarse-grained

Phase-field modelling of molecular dynamics with diffusive motions

DeepWEST: Deep learning of kinetic models with the Weighted Ensemble Simulation Toolkit for enhanced sampling

Revealing the effect of stereocontrol on intermolecular interactions between abiotic, sequence-defined polyurethanes and a ligand

Molecular Insights into the Binding Interaction of the First Class of Potent Small Molecules Disrupting the YAP-TEAD Protein-Protein Interaction

Dynamic Behavior and Substrate Interactions of the Polymyxin Resistance Determinant MCR-1 Investigated by Extended Molecular Dynamics Simulations in the Membrane Environment

Electrostatic aspect of the proton reactivity in concentrated electrolyte solutions

Calculating Absorption and Fluorescence Spectra for Chromophores in Solution with Ensemble Franck-Condon Methods

A Cutoff-based Method with Charge-distribution-data Driven Pair Potentials for Efficiently Estimating Electrostatic Interactions in Molecular System

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

Unveiling the Full Dynamical and Reactivity Profiles of Acetylcholinesterase: A Comprehensive All-Atom Investigation

44 results in Keywords: Coil Coatings, Molecular Dynamics, Flory Huggins, Coarse-grained