Soumendranath Bhakat (Former)

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2024
Mark AlphaFold-SFA : Accelerated sampling of cryptic pocket opening, protein-ligand binding and allostery by AlphaFold, slow feature analysis and metadynamics
Vats, Shray ; Bobrovs, Raitis ; Söderhjelm, Pär ^LU and Bhakat, Soumendranath ^LU (2024) In PLoS ONE 19(8).
- Contribution to journal › Article
2022
Mark Flap Dynamics in Pepsin-Like Aspartic Proteases : A Computational Perspective Using Plasmepsin-II and BACE-1 as Model Systems
Bhakat, Soumendranath ^LU and Söderhjelm, Pär ^LU (2022) In Journal of Chemical Information and Modeling 62(4). p.914-926
- Contribution to journal › Article
2021
Mark Pepsin-like aspartic proteases (PAPs) as model systems for combining biomolecular simulation with biophysical experiments
Bhakat, Soumendranath ^LU (2021) In RSC Advances 11(18). p.11026-11047
- Contribution to journal › Scientific review
2020
Mark Molecular Recognition and Conformational Dynamics in Macromolecules
Bhakat, Soumendranath ^LU (2020)
- Thesis › Doctoral thesis (compilation)
2018
Mark Prediction of binding poses to FXR using multi-targeted docking combined with molecular dynamics and enhanced sampling
Bhakat, Soumendranath ^LU ; Åberg, Emil and Söderhjelm, Pär ^LU (2018) In Journal of Computer-Aided Molecular Design 32(1). p.59-73
- Contribution to journal › Article
2017
Mark Resolving the problem of trapped water in binding cavities : prediction of host–guest binding free energies in the SAMPL5 challenge by funnel metadynamics
Bhakat, Soumendranath ^LU and Söderhjelm, Pär ^LU (2017) In Journal of Computer-Aided Molecular Design p.119-132
- Contribution to journal › Article
2016
Mark Flap Dynamics in Aspartic Proteases : A Computational Perspective
Mahanti, Mukul ^LU ; Bhakat, Soumendranath ^LU ; Nilsson, Ulf J. ^LU and Söderhjelm, Pär ^LU (2016) In Chemical Biology and Drug Design 88(2). p.159-177
- Contribution to journal › Scientific review
Mark Insights on the structural perturbations in human MTHFR Ala222Val mutant by protein modeling and molecular dynamics
Abhinand, P. A. ; Shaikh, Faraz ; Bhakat, Soumendranath ^LU ; Radadiya, Ashish ; Bhaskar, L. V K S ; Shah, Anamik and Ragunath, P. K. (2016) In Journal of Biomolecular Structure and Dynamics 34(4). p.892-905
- Contribution to journal › Article
Mark Single Active Site Mutation Causes Serious Resistance of HIV Reverse Transcriptase to Lamivudine : Insight from Multiple Molecular Dynamics Simulations
Moonsamy, Suri ; Bhakat, Soumendranath ^LU ; Walker, Ross C. and Soliman, Mahmoud E S (2016) In Cell Biochemistry and Biophysics 74(1). p.35-48
- Contribution to journal › Article
2015
Mark Reaching beyond HIV/HCV: nelfinavir as a potential starting point for broad-spectrum protease inhibitors against dengue and chikungunya virus
Bhakat, Soumendranath ^LU ; Delang, Leen ; Kaptein, Suzanne ; Neyts, Johan ; Leyssen, Pieter and Jayaprakash, Venkatesan (2015) In RSC Advances 5(104). p.85938-85949
- Contribution to journal › Article

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