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Theoretical and Computational Chemistry

Working Paper

Reducing Crystal Structure Overprediction of Ibuprofen with Large Scale Molecular Dynamics Simulations

Nicholas Francia, Louise Price, Matteo Salvalaglio

Version 1 posted 10 May 2021

307

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Theoretical and Computational Chemistry

Working Paper

Virtual Repurposing of Ursodeoxycholate and Chenodeoxycholate as Lead Candidates Against SARS-Cov2-Envelope Protein: A Molecular Dynamics Investigation

Reena Yadav, Chinmayee Choudhury, Yashwant Kumar, Alka Bhatia

Version 1 posted 12 November 2020

411

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Polymer Science

Working Paper

Machine Learning Solvation Environments in Conductive Polymers: Application to ProDOT-2Hex with Solvent Swelling

Ioan-Bogdan Magdau, Thomas Miller

Version 2 posted 03 November 2020

619

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Physical Chemistry

Working Paper

The Role of Hydrophobicity in the Stability and pH-Switchability of (RXDX)4 and Coumarin-RXDX Conjugate β-Sheets

Ryan Weber, Martin McCullagh

Version 1 posted 02 January 2020

505

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Theoretical and Computational Chemistry

Working Paper

Multi-Target Dopamine D3 Receptor Modulators: Actionable Knowledge for Drug Design from Molecular Dynamics and Machine Learning

Mariarosaria Ferraro, Sergio Decherchi, Alessio De Simone, Maurizio Recanatini, Andrea Cavalli, Giovanni Bottegoni

Version 1 posted 03 June 2019

1,012

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Biological and Medicinal Chemistry

Working Paper

Secondary Metabolites from Caulerpa Cylindracea (Sonder) Could Be Alternative Natural Antiviral Compounds for COVID-19: A Further in Silico Proof

Levent Çavaş, Cengizhan Dag, Miguel Carmena-Bargueño, Carlos Martínez-Cortés, Horacio Pérez-Sánchez

Version 3 posted 12 July 2022

948

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Biological and Medicinal Chemistry

Working Paper

Novel Inhibitors of Eukaryotic Elongation Factor 2 Kinase: In Silico, Synthesis, and in Vitro Studies

Ferah CÖMERT ÖNDER, Serdar DURDAĞI, Nermin Kahraman, Tuğçe Nur Uslu, Hakan Kandemir, Esen Bellur Atici, Bülent ÖZPOLAT, Mehmet AY

Version 1 posted 02 December 2020

479

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Physical Chemistry

Working Paper

Mapping Wave Packet Bifurcation at a Conical Intersection in CH3I by Attosecond XUV Transient Absorption Spectroscopy

Kristina Chang, Han Wang, Sonia Marggi Poullain, David Prendergast, Daniel Neumark, Stephen Leone

Version 1 posted 11 May 2021

305

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Theoretical and Computational Chemistry

Working Paper

Simulating Protein-Ligand Binding with Neural Network Potentials

Shae-Lynn Lahey, Christopher Rowley

Version 1 posted 29 November 2019

759

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Physical Chemistry

Working Paper

Stripping off of the Hydration Shells in the Double Layer Formation: Water Networks Matter

Serena Rosa Alfarano, Simone Pezzotti, Christopher Stein, Zhou Lin, federico sebastiani, Sarah Funke, Katja Mauelshagen, Claudius Hoberg, Inga kolling, Chun Yu Ma, T Ockelmann, G. Schwaab, Li Fu, JB brubach, roy pascale, Martin Head-Gordon, Marie-Pierre Gaigeot, Kristina Tschulik, martina havenith

Version 1 posted 09 February 2021

661

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751 results in Molecular dynamics in Keywords: Molecular dynamics

Reducing Crystal Structure Overprediction of Ibuprofen with Large Scale Molecular Dynamics Simulations

Virtual Repurposing of Ursodeoxycholate and Chenodeoxycholate as Lead Candidates Against SARS-Cov2-Envelope Protein: A Molecular Dynamics Investigation

Machine Learning Solvation Environments in Conductive Polymers: Application to ProDOT-2Hex with Solvent Swelling

The Role of Hydrophobicity in the Stability and pH-Switchability of (RXDX)4 and Coumarin-RXDX Conjugate β-Sheets

Multi-Target Dopamine D3 Receptor Modulators: Actionable Knowledge for Drug Design from Molecular Dynamics and Machine Learning

Secondary Metabolites from Caulerpa Cylindracea (Sonder) Could Be Alternative Natural Antiviral Compounds for COVID-19: A Further in Silico Proof

Novel Inhibitors of Eukaryotic Elongation Factor 2 Kinase: In Silico, Synthesis, and in Vitro Studies

Mapping Wave Packet Bifurcation at a Conical Intersection in CH3I by Attosecond XUV Transient Absorption Spectroscopy

Simulating Protein-Ligand Binding with Neural Network Potentials

Stripping off of the Hydration Shells in the Double Layer Formation: Water Networks Matter

751 results in Keywords: Molecular dynamics