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 | 58 | 2021 |
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 | 45 | 2018 |
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 | 34 | 2019 |
Dinitrogen Activation by Silicon and Phosphorus Doped Aluminum Clusters SP Susanta Das, Sailaja Krishnamurty J. Phys. Chem. C 118 (34), 19869–19878, 2014 | 33 | 2014 |
Metabolite structure assignment using in silico NMR techniques S Das, AS Edison, KM Merz Jr Analytical chemistry 92 (15), 10412-10419, 2020 | 24 | 2020 |
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 | 19 | 2013 |
Oxidative addition of the C–I bond on aluminum nanoclusters T Sengupta, S Das, S Pal Nanoscale 7 (28), 12109-12125, 2015 | 18 | 2015 |
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 | 15 | 2022 |
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 | 14 | 2021 |
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 | 14 | 2016 |
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 | 14 | 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 | 13 | 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 | 13 | 2016 |
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 | 10 | 2016 |
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 | 10 | 2013 |
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 | 5 | 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 | 4 | 2013 |
Nuclear quantum effects in enzymatic reactions DT Major, R Eitan, S Das, A Mhashal, V Singh | 3 | 2016 |
Molecular gas-phase conformational ensembles S Das, KM Merz Jr Journal of Chemical Information and Modeling 64 (3), 749-760, 2024 | 2 | 2024 |
Rapid and Automated Ab Initio Metabolite Collisional Cross Section Prediction from SMILES Input S Das, L Dinpazhoh, KA Tanemura, KM Merz Jr Journal of Chemical Information and Modeling 63 (16), 4995-5000, 2023 | 2 | 2023 |