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Theoretical and Computational Chemistry

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Sirish Kaushik Lakkaraju

2 results in Authors: Sirish Kaushik Lakkaraju

Theoretical and Computational Chemistry

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

956

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Theoretical and Computational Chemistry

Collaborative assessment of molecular geometries and energies from the Open Force Field

Lorenzo D'Amore, David Hahn, David Dotson, Joshua Horton, Jamshed Anwar, Ian Craig, Thomas Fox, Alberto Gobbi, Sirish Kaushik Lakkaraju, Xavier Lucas, Katharina Meier, David Mobley, Arjun Narayanan, Christina Schindler, William Swope, Pieter in 't Veld, Jeffrey Wagner, Bai Xue, Gary Tresadern

Version 1 posted 04 November 2022

461

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