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Nanoscience

Working Paper

Heuristic Modeling of Material Properties in Nano/Angstrom-Scale Channels: Integrating Experimental Observations and MD Simulations

Himanshu Mishra, Ashish Garg

Version 2 posted 23 January 2025

589

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Physical Chemistry

Working Paper

Effect of Cations on Monolayer-protected Nanoclusters Aggregation

Vikas Tiwari, Anushna Bhattacharyya, Tarak Karmakar

Version 1 posted 22 March 2024

233

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Theoretical and Computational Chemistry

Working Paper

Structural insight into Aurora A kinase based on molecular dynamics simulations

Maaged Abdullah

Version 1 posted 24 October 2024

89

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Biological and Medicinal Chemistry

Working Paper

Unbinding of hACE2 and Inhibitors from the Receptor Binding Domain of SARS-CoV-2 Spike Protein

Lokpati Mishra, Tusar Bandyopadhyay

Version 1 posted 11 August 2021

425

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Theoretical and Computational Chemistry

Working Paper

Two modes of fusogenic action for influenza virus fusion peptide

Michal Michalski, Piotr Setny

Version 2 posted 03 April 2023

227

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Materials Science

Review

Bioceramics for medical applications: a computational view

Ritambhara Dash, Abhay Kumar Rajak, Ramagiri Praveen Kumar, Parameshwar Kommu, Shruti Sharma, Mukesh Gurjar, Arnab Bhattacharyya

Version 1 posted 17 October 2022

400

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Catalysis

Working Paper

The Performance of Different Water Models on the Structure and Function of Cytochrome P450 Enzymes

Shalini Yadav, Vandana Kardam, Ankita Tripathi, Shruti T G, Kshatresh Dubey

Version 1 posted 09 August 2022

473

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7 results in MD simulations in Keywords: MD simulations

Heuristic Modeling of Material Properties in Nano/Angstrom-Scale Channels: Integrating Experimental Observations and MD Simulations

Effect of Cations on Monolayer-protected Nanoclusters Aggregation

Structural insight into Aurora A kinase based on molecular dynamics simulations

Unbinding of hACE2 and Inhibitors from the Receptor Binding Domain of SARS-CoV-2 Spike Protein

Two modes of fusogenic action for influenza virus fusion peptide

Bioceramics for medical applications: a computational view

The Performance of Different Water Models on the Structure and Function of Cytochrome P450 Enzymes

7 results in Keywords: MD simulations