Susanta Das
Susanta Das
Other namesDas Susanta
Research Scientist at Michigan State University
Verified email at - Homepage
Cited by
Cited by
Rapid convergence of energy and free energy profiles with quantum mechanical size in quantum mechanical–molecular mechanical simulations of proton transfer in DNA
S Das, K Nam, DT Major
Journal of Chemical Theory and Computation 14 (3), 1695-1705, 2018
Quantum Chemistry Calculations for Metabolomics: Focus Review
RM Borges, SM Colby, S Das, AS Edison, O Fiehn, T Kind, J Lee, ...
Chemical reviews 121 (10), 5633-5670, 2021
Dinitrogen Activation by Silicon and Phosphorus Doped Aluminum Clusters
SP Susanta Das, Sailaja Krishnamurty
J. Phys. Chem. C 118 (34), 19869–19878, 2014
Determination analysis of energy conservation standards for distribution transformers
PR Barnes, JW Van Dyke, BW McConnell, S Das
Oak Ridge National Lab.(ORNL), Oak Ridge, TN (United States), 1996
Understanding the Site Selectivity in Small-Sized Neutral and Charged Aln (4 ≤ n ≤ 7) Clusters Using Density Functional Theory Based Reactivity Descriptors: A …
S Das, S Pal, S Krishnamurty
The Journal of Physical Chemistry A 117 (36), 8691-8702, 2013
Oxidative addition of the C–I bond on aluminum nanoclusters
T Sengupta, S Das, S Pal
Nanoscale 7 (28), 12109-12125, 2015
Metabolite structure assignment using in silico NMR techniques
S Das, AS Edison, KM Merz Jr
Analytical chemistry 92 (15), 10412-10419, 2020
Enzydock: Protein–ligand docking of multiple reactive states along a reaction coordinate in enzymes
S Das, M Shimshi, K Raz, N Nitoker Eliaz, AR Mhashal, T Ansbacher, ...
Journal of Chemical Theory and Computation 15 (9), 5116-5134, 2019
Additive Mediated Syn-Anti Conformational Tuning at Nucleation to Capture Elusive Polymorphs: Remarkable Role of Extended π-Stacking Interactions in Driving …
RL Gawade, DK Chakravarty, A Kotmale, E Sangtani, PV Joshi, A Ahmed, ...
Crystal Growth & Design 16 (4), 2416-2428, 2016
First principles model calculations of the biosynthetic pathway in selinadiene synthase
S Das, M Dixit, DT Major
Bioorganic & Medicinal Chemistry 24 (20), 4867-4870, 2016
Transition metal doped aluminum clusters: an account of spin
T Sengupta, S Das, S Pal
The Journal of Physical Chemistry C 120 (18), 10027-10040, 2016
Practical aspects of multiscale classical and quantum simulations of enzyme reactions
M Dixit, S Das, AR Mhashal, R Eitan, DT Major
Methods in enzymology 577, 251-286, 2016
Supplement to the``determination analysis``(ORNL-6847) and analysis of the NEMA efficiency standard for distribution transformers
PR Barnes, S Das, BW McConnell, JW Van Dyke
Oak Ridge National Lab.(ORNL), Oak Ridge, TN (United States), 1997
Nucleoside-2′, 3′/3′, 5′-bis (thio) phosphate antioxidants are also capable of disassembly of amyloid beta 42-Zn (ii)/Cu (ii) aggregates via Zn (ii)/Cu (ii)-chelation
BL Hevroni, DT Major, M Dixit, AR Mhashal, S Das, B Fischer
Organic & Biomolecular Chemistry 14 (20), 4640-4653, 2016
AutoGraph: Autonomous graph-based clustering of small-molecule conformations
KA Tanemura, S Das, KM Merz Jr
Journal of Chemical Information and Modeling 61 (4), 1647-1656, 2021
Electron detachment and subsequent structural changes of water clusters
S Das, T Sengupta, AK Dutta, S Pal
The Journal of Physical Chemistry A 120 (7), 1065-1073, 2016
Understanding the orientation of water molecules around the phosphate and attached functional groups in a phospholipid molecule: a DFT-based study
SP Deepti Mishra, Susanta Das, Sailaja Krishnamurthy
Molecular Simulation 39 (12), 937-955, 2013
Critical Study of the Charge Transfer Parameter for the Calculation of Interaction Energy Using the Local Hard–Soft Acid–Base Principle
SP Susanta Das , Sapana V. Shedge
J. Phys. Chem. A 117 (42), 10933–10943, 2013
In Silico Collision Cross Section Calculations to Aid Metabolite Annotation
S Das, KA Tanemura, L Dinpazhoh, M Keng, C Schumm, L Leahy, ...
Journal of the American Society for Mass Spectrometry 33 (5), 750-759, 2022
Nuclear quantum effects in enzymatic reactions
DT Major, R Eitan, S Das, A Mhashal, V Singh
Simulating Enzyme Reactivity, 340-374, 2016
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