PUBLICATIONS
20
Susanta Das, and Kenneth M. Merz Jr.*
"Molecular Gas-Phase Conformational Ensembles"
J. Chem. Inf. Model. 2024, 64, 749 - 760
19
Susanta Das, Laleh Dinpazhoh, Kiyoto Aramis Tanemura, and Kenneth M. Merz Jr.*
"Rapid and Automated Ab Initio Metabolite Collisional Cross Section Prediction from SMILES Input"
J. Chem. Inf. Model. 2023, 63, 4995 - 5000
18
Susanta Das, Kiyoto Aramis Tanemura, Laleh Dinpazhoh, Mithony Keng, Christina Schumm, Lydia Leahy, Carter K Asef, Markace Rainey, Arthur S. Edison, Facundo M. Fernández, and Kenneth M. Merz Jr.*
"In Silico Collision Cross Section Calculations to Aid Metabolite Annotation"
J. Am. Soc. Mass Spectrom. 2022, 33, 750 - 759
17
Ricardo M. Borges, Sean M. Colby, Susanta Das, Arthur S. Edison, Oliver Fiehn, Tobias Kind, Jesi Lee, Amy T. Merrill, Kenneth M. Merz Jr., Thomas O. Metz, Jamie R. Nunez, Dean J. Tantillo, Lee-Ping Wang, Shunyang Wang, Ryan S. Renslow*
"Quantum Chemistry Calculations for Metabolomics”
Chem. Rev. 2021, 121, 5633 - 5670
16
Kiyoto Aramis Tanemura, Susanta Das, Kenneth M. Merz Jr.*
"AutoGraph: Autonomous Graph-Based Clustering of Small-Molecule Conformations”
J. Chem. Inf. Model. 2021, 61, 1647 - 1656
15
Susanta Das, Arthur S. Edison, Kenneth M. Merz Jr.*
"Metabolite Structure Assignment Using In Silico NMR Techniques”
Anal. Chem. 2020, 92, 10412 - 10419
14
Susanta Das, Mor Shimshi, Keren Raz, Neta Nitoker Eliaz, Anil Ranu Mhashal, Tamar Ansbacher, and Dan T. Major*
"EnzyDock: Protein-Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes”
J. Chem. Theory Comput. 2019, 15, 5116 - 5134
13
Susanta Das, Kwangho Nam, Dan Thomas Major*
"Rapid convergence of energy and free energy profiles with quantum mechanical size in quantum mechanical–molecular mechanical simulations of proton transfer in DNA”
J. Chem. Theory Comput. 2018, 14, 1695 - 1705
https://doi.org/10.1021/acs.jctc.7b00964
12
Dan Thomas Major, Reuven Eitan, Susanta Das, Anil Mhashal and Vijay Singh
"Chapter 10: Nuclear Quantum Effects in Enzymatic Reactions"
From the Book:
“Simulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis”
The Royal Society of Chemistry, 2017, 9, 340 - 376
https://doi.org/10.1039/9781782626831
Hardback ISBN: 978-1-78262-429-5, PDF ISBN: 978-1-78262-683-1, EPUB ISBN: 978-1-78262-967-2, Special Collection: 2016 ebook collection, Series: Theoretical and Computational Chemistry Series, No. of Pages: 535, Publication date: 16 Nov 2016
11
Susanta Das, Mudit Dixit, Dan T. Major*
“First principles model calculations of the biosynthetic pathway in selinadiene synthase”
Bioorganic & Medicinal Chemistry, 2016, 24, 4867 - 4870
10
Bosmat Levi Hevroni, Dan Thomas Major, Mudit Dixit, Anil Ranu Mhashal, Susanta Das, Bilha Fischer*
“Nucleoside-2′,3′/3′,5′-bis(thio)phosphate antioxidants are also capable of disassembly of amyloid beta42-Zn(II)/Cu(II) aggregates via Zn(II)/Cu(II)-chelation”
Org. Biomol. Chem., 2016, 14, 4640 - 4653
09
Mudit Dixit, Susanta Das, Anil Ranu Mhashal, R.Eitan, Dan T. Major*
“Chapter Ten - Practical Aspects of Multiscale Classical and Quantum Simulations of Enzyme Reactions”
Methods in Enzymology, 2016, 577, 251 - 286
08
Rupesh L Gawade, Debamitra K Chakravarty, Amol Kotmale, Ekta Sangtani, Pranaya V Joshi, Awais Ahmed, Manoj V Mane, Susanta Das, Kumar Vanka, Pattuparambil R Rajamohanan, Vedavati G Puranik, Rajesh G Gonnade*
“Additive Mediated Syn-Anti Conformational Tuning at Nucleation to Capture Elusive Polymorphs: Remarkable Role of Extended π-Stacking Interactions in Driving the Self-Assembly”
Cryst. Growth Des., 2016, 16, 2416 - 2428
07
Turbasu Sengupta, Susanta Das*, Sourav Pal*
“Transition Metal Doped Aluminum Clusters: An Account of Spin”
J. Phys. Chem. C, 2016, 120, 10027 - 10040
06
Susanta Das, Turbasu Sengupta, Achintya K Dutta, Sourav Pal*
“Electron Detachment and Subsequent Structural Changes of Water Clusters”
J. Phys. Chem. A, 2016, 120, 1065 - 1073
05
Turbasu Sengupta, Susanta Das*, Sourav Pal*
“Oxidative addition of the C–I bond on aluminum nanoclusters”
Nanoscale, 2015, 7, 12109 - 12125
04
Susanta Das, Sailaja Krishnamurty, and Sourav Pal*
“Dinitrogen Activation by Silicon and Phosphorus Doped Aluminum Clusters”
J. Phys. Chem. C, 2014, 118, 19869 - 19878
03
Susanta Das, Sailaja Krishnamurty and Sourav Pal*
“Understanding the Site Selectivity in Small-Sized Neutral and Charged Al4 (4 ≤ n ≤ 7) Clusters Using Density Functional Theory Based Reactivity Descriptors: A Validation Study on Water Molecule Adsorption”
J. Phys. Chem. A, 2013, 117, 8691 - 8702
02
Susanta Das, Sailaja Krishnamurty and Sourav Pal*
“Understanding the Site Selectivity in Small-Sized Neutral and Charged Al4 (4 ≤ n ≤ 7) Clusters Using Density Functional Theory Based Reactivity Descriptors: A Validation Study on Water Molecule Adsorption”
J. Phys. Chem. A, 2013, 117, 8691 - 8702
01
Susanta Das, Sailaja Krishnamurty and Sourav Pal*
“Understanding the Site Selectivity in Small-Sized Neutral and Charged Al4 (4 ≤ n ≤ 7) Clusters Using Density Functional Theory Based Reactivity Descriptors: A Validation Study on Water Molecule Adsorption”
J. Phys. Chem. A, 2013, 117, 8691 - 8702
