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Theoretical and Computational Chemistry

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Koushik Kasavajhala

3 results in Authors: Koushik Kasavajhala

Theoretical and Computational Chemistry

Exploring Protocols to Build Reservoirs to Accelerate Replica Exchange MD Simulations

koushik kasavajhala, kenneth lam, Carlos Simmerling

Version 1 posted 20 May 2020

464

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Theoretical and Computational Chemistry

ff19SB: Amino-Acid Specific Protein Backbone Parameters Trained Against Quantum Mechanics Energy Surfaces in Solution

Chuan Tian, Koushik Kasavajhala, Kellon Belfon, Lauren Raguette, He Huang, Angela Migues, John Bickel, Yuzhang Wang, Jorge Pincay, Qin Wu, Carlos Simmerling

Version 1 posted 17 June 2019

2,705

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1

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Theoretical and Computational Chemistry

Benchmarking Refined and Unrefined AlphaFold2 Structures for Hit Discovery

Yuqi Zhang, Marton Vass, Da Shi, Esam Abualrous, Jenny Chambers, Nikita Chopra, Chris Higgs, Koushik Kasavajhala, Hubert Li, Prajwal Nandekar, Hideyuki Sato, Edward Miller, Matt Repasky, Steven Jerome

Version 2 posted 27 June 2022

2,752

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4

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