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Biological and Medicinal Chemistry

Working Paper

In Search for Effective and Safe Drugs Against SARS-CoV-2: Part III] the Electronic Factors of Remdesivir and the Naturally Extracted Aspirochlorine Drugs

M. Sabry Abdel-Mottaleb, Yousra Abdel-Mottaleb

Version 1 posted 08 May 2020

740

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Theoretical and Computational Chemistry

Working Paper

MDFit: Automated molecular simulations workflow enables high throughput assessment of ligands-protein dynamics

Alexander Brueckner, Benjamin Shields, Palani Kirubakaran, Alexander Suponya, Manoranjan Panda, Shana Posy, Stephen Johnson, Sirish Kaushik Lakkaraju

Version 1 posted 24 January 2024

1,020

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Polymer Science

Working Paper

Modelling microgel swelling: Influence of chain finite extensibility

Mariano E. Brito, Christian Holm

Version 1 posted 01 March 2024

192

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Materials Chemistry

Working Paper

Connecting lab experiments with computer experiments: Making "routine" simulations routine

Kevin Maik Jablonka, Michaël Zasso, Luc Patiny, Nicola Marzari, Giovanni Pizzi, Berend Smit, Aliaksandr V. Yakutovich

Version 2 posted 04 August 2021

983

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3

Citations

Catalysis

Working Paper

Data-driven design of bi-selective OSDAs for intergrowth zeolites

Daniel Schwalbe-Koda, Avelino Corma, Yuriy Román-Leshkov, Manuel Moliner, Rafael Gómez-Bombarelli

Version 1 posted 24 September 2021

1,380

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Theoretical and Computational Chemistry

Review

Exascale Quantum Mechanical Simulations: Navigating the Shifting Sands of Hardware and Software

Ravindra Shinde, Claudia Filippi, Anthony Scemama, William Jalby

Version 2 posted 19 September 2024

71

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Theoretical and Computational Chemistry

Working Paper

OpenMSCG: A Software Tool for Bottom-up Coarse-graining

Yuxing Peng, Alexander J. Pak, Aleksander E. P. Durumeric, Patrick G. Sahrmann, Sriramvignesh Mani, Jaehyeok Jin, Timothy D. Loose, Jeriann R. Beiter, Gregory A. Voth

Version 1 posted 11 July 2023

489

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1

Citations

Materials Science

Working Paper

Stepwise kinetics of the Early-Stage Nucleation in Chiral Perovskites via Ab Initio Molecular Dynamics and Free- Energy Calculations

Adriana Pietropaolo, Mariagrazia Fortino, Gioacchino Schifino, Matteo Salvalaglio

Version 1 posted 15 November 2024

117

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Theoretical and Computational Chemistry

Review

Computational Studies on the Functional and Structural Impact of Pathogenic Mutations in Enzymes

Upeksha C. Dissanayake, Arkanil Roy, Yazdan Maghsoud, Sarthi Polara, Tanay Debnath, G. Andrés Cisneros

Version 1 posted 12 November 2024

236

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Theoretical and Computational Chemistry

Working Paper

Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory

Chenghan Li, Gregory A. Voth

Version 2 posted 24 August 2021

389

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Refine Search

15 results in Simulations in Keywords: Simulations

In Search for Effective and Safe Drugs Against SARS-CoV-2: Part III] the Electronic Factors of Remdesivir and the Naturally Extracted Aspirochlorine Drugs

MDFit: Automated molecular simulations workflow enables high throughput assessment of ligands-protein dynamics

Modelling microgel swelling: Influence of chain finite extensibility

Connecting lab experiments with computer experiments: Making "routine" simulations routine

Data-driven design of bi-selective OSDAs for intergrowth zeolites

Exascale Quantum Mechanical Simulations: Navigating the Shifting Sands of Hardware and Software

OpenMSCG: A Software Tool for Bottom-up Coarse-graining

Stepwise kinetics of the Early-Stage Nucleation in Chiral Perovskites via Ab Initio Molecular Dynamics and Free- Energy Calculations

Computational Studies on the Functional and Structural Impact of Pathogenic Mutations in Enzymes

Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory

15 results in Keywords: Simulations