Siddharth Dasgupta - Publications

Amgen Inc., Thousand Oaks, CA, United States 
biophysical spectroscopy, computational chemistry, drug design, high energy density materials, reactive force fields, molecular dynamics

37 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2013 Liu WG, Wang S, Dasgupta S, Thynell ST, Goddard WA, Zybin S, Yetter RA. Experimental and quantum mechanics investigations of early reactions of monomethylhydrazine with mixtures of NO2 and N2O4 Combustion and Flame. 160: 970-981. DOI: 10.1016/J.Combustflame.2013.01.012  0.336
2011 Liu WG, Dasgupta S, Zybin SV, Goddard WA. First principles study of the ignition mechanism for hypergolic bipropellants: N,N,N',N'-tetramethylethylenediamine (TMEDA) and N,N,N',N'-tetramethylmethylenediamine (TMMDA) with nitric acid. The Journal of Physical Chemistry. A. 115: 5221-9. PMID 21526831 DOI: 10.1021/Jp202021S  0.312
2011 Dong SS, Nielsen RJ, Palmer JH, Gray HB, Gross Z, Dasgupta S, Goddard WA. Electronic structures of Group 9 metallocorroles with axial ammines. Inorganic Chemistry. 50: 764-70. PMID 21214264 DOI: 10.1021/Ic1005902  0.695
2009 Zhang L, Zybin SV, van Duin AC, Dasgupta S, Goddard WA, Kober EM. Carbon cluster formation during thermal decomposition of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-triamino-2,4,6-trinitrobenzene high explosives from ReaxFF reactive molecular dynamics simulations. The Journal of Physical Chemistry. A. 113: 10619-40. PMID 19791809 DOI: 10.1021/Jp901353A  0.631
2009 Liu WG, Zybin SV, Dasgupta S, Klapötke TM, Goddard WA. Explanation of the colossal detonation sensitivity of silicon pentaerythritol tetranitrate (Si-PETN) explosive. Journal of the American Chemical Society. 131: 7490-1. PMID 19489634 DOI: 10.1021/Ja809725P  0.335
2009 Chenoweth K, van Duin AC, Dasgupta S, Goddard WA. Initiation mechanisms and kinetics of pyrolysis and combustion of JP-10 hydrocarbon jet fuel. The Journal of Physical Chemistry. A. 113: 1740-6. PMID 19209880 DOI: 10.1021/Jp8081479  0.627
2005 Solares SD, Dasgupta S, Schultz PA, Kim YH, Musgrave CB, Goddard WA. Density functional theory study of the geometry, energetics, and reconstruction process of Si111 surfaces. Langmuir : the Acs Journal of Surfaces and Colloids. 21: 12404-14. PMID 16343021 DOI: 10.1021/La052029S  0.609
2003 Strachan A, van Duin AC, Chakraborty D, Dasgupta S, Goddard WA. Shock waves in high-energy materials: the initial chemical events in nitramine RDX. Physical Review Letters. 91: 098301. PMID 14525217 DOI: 10.1103/Physrevlett.91.098301  0.676
2001 Keire DA, Jang YH, Li L, Dasgupta S, Goddard WA, Shively JE. Chelators for radioimmunotherapy: I. NMR and ab initio calculation studies on 1,4,7,10-tetra(carboxyethyl)-1,4,7,10-tetraazacyclododecane (DO4Pr) and 1,4,7-tris(carboxymethyl)-10-(carboxyethyl)-1,4,7,10-tetraazacyclododecane (DO3A1Pr). Inorganic Chemistry. 40: 4310-8. PMID 11487337 DOI: 10.1021/Ic0010297  0.352
2001 Chakraborty D, Muller RP, Dasgupta S, Goddard WA. Mechanism for Unimolecular Decomposition of HMX (1,3,5,7-Tetranitro-1,3,5,7-tetrazocine), an ab Initio Study The Journal of Physical Chemistry A. 105: 1302-1314. DOI: 10.1021/Jp0026181  0.374
2001 Goddard WA, Cagin T, Blanco M, Vaidehi N, Dasgupta S, Floriano W, Belmares M, Kua J, Zamanakos G, Kashihara S, Iotov M, Gao G. Strategies for multiscale modeling and simulations of organic materials: Polymers and biopolymers Computational and Theoretical Polymer Science. 11: 329-343. DOI: 10.1016/S1089-3156(01)00025-3  0.621
2000 Chakraborty D, Muller RP, Dasgupta S, Goddard WA. The Mechanism for Unimolecular Decomposition of RDX (1,3,5-Trinitro-1,3,5-triazine), an ab Initio Study The Journal of Physical Chemistry A. 104: 2261-2272. DOI: 10.1021/Jp9936953  0.38
1999 Jang YH, Blanco M, Dasgupta S, Keire DA, Shively JE, Goddard WA. Mechanism and Energetics for Complexation of90Y with 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic Acid (DOTA), a Model for Cancer Radioimmunotherapy Journal of the American Chemical Society. 121: 6142-6151. DOI: 10.1021/Ja983706Q  0.357
1998 Qiu D, Dasgupta S, Kozlowski PM, Goddard WA, Spiro TG. Chromophore-in-protein modeling of the structures and resonance Raman spectra for type 1 copper proteins Journal of the American Chemical Society. 120: 12791-12797. DOI: 10.1021/Ja964472I  0.615
1997 Brameld K, Dasgupta S, Goddard WA. Distance Dependent Hydrogen Bond Potentials for Nucleic Acid Base Pairs fromab InitioQuantum Mechanical Calculations (LMP2/cc-pVTZ) The Journal of Physical Chemistry B. 101: 4851-4859. DOI: 10.1021/Jp970199A  0.376
1997 Jiang S, Frazier R, Yamaguchi ES, Blanco M, Dasgupta S, Zhou Y, Cagin T, Tang Y, Goddard WA. The SAM Model for Wear Inhibitor Performance of Dithiophosphates on Iron Oxide The Journal of Physical Chemistry B. 101: 7702-7709. DOI: 10.1021/Jp963835Y  0.394
1997 Demiralp E, Dasgupta S, Goddard WA. MSX Force Field and Vibrational Frequencies for BEDT-TTF (Neutral and Cation) The Journal of Physical Chemistry A. 101: 1975-1981. DOI: 10.1021/Jp963004S  0.389
1997 Dasgupta S, Brameld KA, Fan C, Goddard WA. Ab initio derived spectroscopic quality force fields for molecular modeling and dynamics Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 53: 1347-1363. DOI: 10.1016/S1386-1425(97)00035-8  0.434
1997 Lim K, Brunett S, Iotov M, McClurg RB, Vaidehi N, Dasgupta S, Taylor S, Goddard WA. Molecular dynamics for very large systems on massively parallel computers: The MPSim program Journal of Computational Chemistry. 18: 501-521. DOI: 10.1002/(Sici)1096-987X(199703)18:4<501::Aid-Jcc5>3.0.Co;2-X  0.333
1996 Dasgupta S, Yamasaki T, Goddard WA. The Hessian biased singular value decomposition method for optimization and analysis of force fields The Journal of Chemical Physics. 104: 2898-2920. DOI: 10.1063/1.471112  0.35
1996 Jiang S, Dasgupta S, Blanco M, Frazier R, Yamaguchi ES, Tang Y, Goddard WA. Structures, Vibrations, and Force Fields of Dithiophosphate Wear Inhibitors fromab InitioQuantum Chemistry The Journal of Physical Chemistry. 100: 15760-15769. DOI: 10.1021/Jp960649J  0.401
1996 Dasgupta S, Hammond WB, Goddard WA. Crystal Structures and Properties of Nylon Polymers from Theory Journal of the American Chemical Society. 118: 12291-12301. DOI: 10.1021/Ja944125D  0.399
1995 Demiralp E, Dasgupta S, Goddard WA. Electron-transfer boat-vibration mechanism for superconductivity in organic molecules based on BEDT-TTF Journal of the American Chemical Society. 117: 8154-8158. DOI: 10.1021/Ja00136A012  0.332
1995 Dasgupta S, Tang Y, Moldowan JM, Carlson RMK, Goddard WA. Stabilizing the Boat Conformation of Cyclohexane Rings Journal of the American Chemical Society. 117: 6532-6534. DOI: 10.1021/Ja00129A017  0.305
1995 Musgrave CB, Dasgupta S, Goddard WA. Hessian biased force field for polysilane polymers Journal of Physical Chemistry. 99: 13321-13333. DOI: 10.1021/J100036A004  0.63
1993 Rodham DA, Suzuki S, Suenram RD, Lovas FJ, Dasgupta S, Goddard WA, Blake GA. Hydrogen bonding in the benzene–ammonia dimer Nature. 362: 735-737. DOI: 10.1038/362735A0  0.349
1993 Dasgupta S, Smith KA, Goddard WA. Polyoxymethylene: the Hessian biased force field for molecular dynamics simulations The Journal of Physical Chemistry. 97: 10891-10902. DOI: 10.1021/J100144A001  0.449
1992 Suzuki S, Green PG, Bumgarner RE, Dasgupta S, Goddard WA, Blake GA. Benzene forms hydrogen bonds with water. Science (New York, N.Y.). 257: 942-5. PMID 17789637 DOI: 10.1126/Science.257.5072.942  0.354
1992 Cagin T, Karasawa N, Dasgupta S, Goddard WA. Thermodynamic and Elastic Properties of Polyethylene at Elevated Temperatures Mrs Proceedings. 278. DOI: 10.1557/Proc-278-61  0.412
1989 Rousseau DL, Sassaroli M, Ching YC, Dasgupta S. The role of water near cytochrome a in cytochrome c oxidase Annals of the New York Academy of Sciences. 550: 223-237. PMID 2854395 DOI: 10.1111/J.1749-6632.1988.Tb35338.X  0.463
1989 Sassaroli M, Ching YC, Dasgupta S, Rousseau DL. Cytochrome c oxidase: Evidence for interaction of water molecules with cytochrome a Biochemistry. 28: 3128-3132. PMID 2545247 DOI: 10.1021/Bi00434A002  0.453
1989 Dasgupta S, Goddard WA. Hessian‐biased force fields from combining theory and experiment The Journal of Chemical Physics. 90: 7207-7215. DOI: 10.1063/1.456250  0.398
1987 Dasgupta S, Spiro TG. Resonance Raman characterization of the 7-ns photoproduct of (carbonmonoxy)hemoglobin: implications for hemoglobin dynamics. Biochemistry. 25: 5941-8. PMID 3790496 DOI: 10.1021/Bi00368A016  0.395
1986 Coppey M, Dasgupta S, Spiro TG. Resonance Raman spectroscopic evidence that carp deoxyhemoglobin remains in a T-like quaternary structure at high pH: implications for cooperativity. Biochemistry. 25: 1940-4. PMID 3707921 DOI: 10.1021/Bi00356A016  0.349
1986 Smulevich G, Dasgupta S, English A, Spiro TG. Transient resonance Raman spectroscopy shows unrelaxed heme following CO photodissociation from cytochrome-c peroxidase. Biochimica Et Biophysica Acta. 873: 88-91. PMID 3017436 DOI: 10.1016/0167-4838(86)90193-7  0.395
1985 Dasgupta S, Spiro TG, Johnson CK, Dalickas GA, Hochstrasser RM. Picosecond resonance Raman evidence for unrelaxed heme in the (carbonmonoxy)myoglobin photoproduct. Biochemistry. 24: 5295-7. PMID 4074696 DOI: 10.1021/Bi00341A003  0.395
1985 Copeland RA, Dasgupta S, Spiro TG. Ultraviolet resonance Raman spectra of hemoglobin excited at 200 and 218 nm: tertiary and quaternary structure differences Journal of the American Chemical Society. 107: 3370-3371. DOI: 10.1021/Ja00297A065  0.351
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