Sayan Mondal
Sayan Mondal
Cornell, Schrödinger
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OPLS3e: Extending force field coverage for drug-like small molecules
K Roos, C Wu, W Damm, M Reboul, JM Stevenson, C Lu, MK Dahlgren, ...
Journal of chemical theory and computation 15 (3), 1863-1874, 2019
A negative correlation between human carotid atherosclerotic plaque progression and plaque wall stress: in vivo MRI-based 2D/3D FSI models
D Tang, C Yang, S Mondal, F Liu, G Canton, TS Hatsukami, C Yuan
Journal of biomechanics 41 (4), 727-736, 2008
Ligand-Dependent Conformations and Dynamics of the Serotonin 5-HT2A Receptor Determine Its Activation and Membrane-Driven Oligomerization Properties
J Shan, G Khelashvili, S Mondal, EL Mehler, H Weinstein
PLoS computational biology 8 (4), e1002473, 2012
Membrane driven spatial organization of GPCRs
S Mondal, JM Johnston, H Wang, G Khelashvili, M Filizola, H Weinstein
Scientific reports 3 (1), 1-9, 2013
Quantitative modeling of membrane deformations by multihelical membrane proteins: application to G-protein coupled receptors
S Mondal, G Khelashvili, J Shan, OS Andersen, H Weinstein
Biophysical journal 101 (9), 2092-2101, 2011
Not just an oil slick: how the energetics of protein-membrane interactions impacts the function and organization of transmembrane proteins
S Mondal, G Khelashvili, H Weinstein
Biophysical Journal 106 (11), 2305-2316, 2014
Accelerating drug discovery through tight integration of expert molecular design and predictive scoring
R Abel, S Mondal, C Masse, J Greenwood, G Harriman, MA Ashwell, ...
Current opinion in structural biology 43, 38-44, 2017
Why GPCRs behave differently in cubic and lamellar lipidic mesophases
G Khelashvili, PBC Albornoz, N Johner, S Mondal, M Caffrey, H Weinstein
Journal of the American Chemical Society 134 (38), 15858-15868, 2012
The cost of living in the membrane: a case study of hydrophobic mismatch for the multi-segment protein LeuT
S Mondal, G Khelashvili, L Shi, H Weinstein
Chemistry and physics of lipids 169, 27-38, 2013
Cholesterol modulates the membrane effects and spatial organization of membrane-penetrating ligands for G-protein coupled receptors
G Khelashvili, S Mondal, OS Andersen, H Weinstein
The journal of physical chemistry B 114 (37), 12046-12057, 2010
How the Dynamic Properties and Functional Mechanisms of GPCRs Are Modulated by Their Coupling to the Membrane Environment
S Mondal, G Khelashvili, N Johner, H Weinstein
Advances in Experimental Biology and Medicine 796, 55-74, 2013
Kinetics of melanin polymerization during enzymatic and nonenzymatic oxidation
S Mondal, A Thampi, M Puranik
The Journal of Physical Chemistry B 122 (7), 2047-2063, 2018
Protein and Lipid Interactions Driving Molecular Mechanisms of in meso Crystallization
N Johner, S Mondal, G Morra, M Caffrey, H Weinstein, G Khelashvili
Journal of the American Chemical Society 136 (8), 3271-3284, 2014
Noncovalent inhibitors reveal BTK gatekeeper and auto-inhibitory residues that control its transforming activity
S Wang, S Mondal, C Zhao, M Berishaj, P Ghanakota, CL Batlevi, ...
JCI insight 4 (12), 2019
S Mondal, R Abel
US Patent 20,160,321,432, 2016
Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein–Ligand Binding
EB Miller, RB Murphy, D Sindhikara, KW Borrelli, MJ Grisewood, F Ranalli, ...
Journal of Chemical Theory and Computation 17 (4), 2630-2639, 2021
TYK2 inhibitors and uses thereof
JR Greenwood, SML de Moradei, CE Masse, TH McLean, S Mondal
US Patent 10,647,713, 2020
A free energy perturbation approach to estimate the intrinsic solubilities of drug-like small molecules
S Mondal, G Tresadern, J Greenwood, B Kim, J Kaus, M Wirtala, ...
A negative correlation between human carotid atherosclerotic plaque progression and plaque wall stress
D Tang, C Yang, S Mondal, F Liu, G Canton, T Hatsukami, C Yuan
vivo, 0
Ultrafast Nuclear Dynamics of Photoexcited Guanosine-5′-Monophosphate in Three Singlet States
S Mondal, M Puranik
The Journal of Physical Chemistry B 121 (29), 7095-7107, 2017
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