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Biological and Medicinal Chemistry

Working Paper

Simulating Water Exchange to Buried Binding Sites

Ido Ben-Shalom, charles Lin, Tom Kurtzman, ross walker, Michael Gilson

Version 1 posted 21 December 2018

1,018

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Energy

Working Paper

Interphase Control in Lithium Metal Batteries Through Electrolyte Design

Urbi Pal, Dmitrii Rakov, Bingyu Lu, Baharak Sayahpour, Fangfang Chen, Binayak Roy, Douglas R. MacFarlane, Michel Armand, Patrick C. Howlett, Ying Shirley Meng, Maria Forsyth, Dmitrii A. Rakov

Version 1 posted 22 March 2021

1,213

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4

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Theoretical and Computational Chemistry

Working Paper

Understanding Thermal and Organic Solvent Stability of Thermoalkalophilic Lipases: Insights from Computational Predictions and Experiments

Mohamed Shehata, Emel Timucin, Alessandro Venturini, Osman Ugur Sezerman

Version 1 posted 20 December 2019

611

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Biological and Medicinal Chemistry

Working Paper

Gymnema Sylvestre A- Potential Inhibitor of COVID-19 Main Protease by MD Simulation Study

Senthil Kumar Subramani, Yash Gupta, Manish Manish, GBKS Prasad

Version 1 posted 21 May 2020

999

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4

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Biological and Medicinal Chemistry

Working Paper

Role of Thr199 Residue in Human β-Carbonic Anhydrase-II pH-Dependent Activity Elucidated by Microsecond Simulation Analysis

Pulala Raghuveer Yadav, Hussain Syed, Pavan Kumar Pindi

Version 1 posted 06 August 2020

515

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Theoretical and Computational Chemistry

Working Paper

Computer-Aided Approaches to De Novo Design of drug candidates targeting the SARS-CoV-2 Spike protein bound to angiotensin converting enzyme 2 (ACE2)

Konstantinos Kalamatianos

Version 1 posted 24 March 2021

682

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Biological and Medicinal Chemistry

Working Paper

Large Peptide Permeation Through a Membrane Channel: Understanding Protamine Translocation Through CymA from Klebsiella Oxytoca

Sushil Pangeni, Jigneshkumar Dahyabhai Prajapati, Jayesh Arun Bafna, Nilam Mohamed, Werner M. Nau, Ulrich Kleinekathöfer, Mathias Winterhalter

Version 1 posted 28 December 2020

370

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Theoretical and Computational Chemistry

Working Paper

Mechanistic Insights into Cyclodipeptide Formation by Cyclodipeptide Synthases: A Preliminary Exploration on Pathways and Catalytic Residues

Akshita Goel, Indu Negi, Ankur Ganesh Pandey, John Trant, Purshotam Sharma

Version 1 posted 05 July 2024

90

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Physical Chemistry

Working Paper

The molecular structure and phase equilibria of molten fluoride salt with and without dissolved cesium: FLiNaK-CsF (5 mol%)

David Sprouster, Guiqiu Zheng, Shao-Chun Lee, Daniel Olds, Can Agca, Joanna McFarlane, Y Z, Boris Khaykovich

Version 1 posted 30 May 2022

343

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Theoretical and Computational Chemistry

Working Paper

Palbociclib and Ribociclib Analogs Targeting CDK4 and CDK6 for Breast Cancer Treatment: A Molecular Modeling Study

Dhoha TRIKI, sravya Kuchibhotla, Denis Fourches

Version 1 posted 02 September 2020

1,009

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1

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Refine Search

11 results in Molecular dynamic simulations in Keywords: Molecular dynamic simulations

Simulating Water Exchange to Buried Binding Sites

Interphase Control in Lithium Metal Batteries Through Electrolyte Design

Understanding Thermal and Organic Solvent Stability of Thermoalkalophilic Lipases: Insights from Computational Predictions and Experiments

Gymnema Sylvestre A- Potential Inhibitor of COVID-19 Main Protease by MD Simulation Study

Role of Thr199 Residue in Human β-Carbonic Anhydrase-II pH-Dependent Activity Elucidated by Microsecond Simulation Analysis

Computer-Aided Approaches to De Novo Design of drug candidates targeting the SARS-CoV-2 Spike protein bound to angiotensin converting enzyme 2 (ACE2)

Large Peptide Permeation Through a Membrane Channel: Understanding Protamine Translocation Through CymA from Klebsiella Oxytoca

Mechanistic Insights into Cyclodipeptide Formation by Cyclodipeptide Synthases: A Preliminary Exploration on Pathways and Catalytic Residues

The molecular structure and phase equilibria of molten fluoride salt with and without dissolved cesium: FLiNaK-CsF (5 mol%)

Palbociclib and Ribociclib Analogs Targeting CDK4 and CDK6 for Breast Cancer Treatment: A Molecular Modeling Study

11 results in Keywords: Molecular dynamic simulations