Author

H. Girame

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Biophysics· 1

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Research Focus:cell signaling & trafficking· 1 Research Focus:chromatin & epigenetic regulation· 1 Research Focus:drug response / drug discovery· 1 Approach:mechanistic / dynamical model· 1 Assay:multiome· 1 Research Focus:protein folding & dynamics· 1

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F. Feixas· 1 shared M. Garcia-Borras· 1 shared

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2022-2022 · peak 1/yr

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1 shared paperBiophysics

F. Feixas

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1 paper

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BiophysicsbioRxivPreprintApr 30, 2022

Changes in protonation states of in-pathway residues can alter ligand binding pathways obtained from spontaneous binding molecular dynamics simulations

H. Girame, M. Garcia-Borras, F. Feixas

This study shows that protonation states of distal residues affect ligand binding pathways in MD simulations, using trypsin-benzamidine interactions as a case study.

DOI 10.1101/2022.04.30.490145

multiomemechanistic / dynamical model

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