| The effective fragment potential method: A QM-based MM approach to modeling environmental effects in chemistry MS Gordon, MA Freitag, P Bandyopadhyay, JH Jensen, V Kairys, ... The Journal of Physical Chemistry A 105 (2), 293-307, 2001 | 741 | 2001 |
| An integrated effective fragment—polarizable continuum approach to solvation: Theory and application to glycine P Bandyopadhyay, MS Gordon, B Mennucci, J Tomasi The Journal of chemical physics 116 (12), 5023-5032, 2002 | 153 | 2002 |
| A combined discrete/continuum solvation model: application to glycine P Bandyopadhyay, MS Gordon The Journal of Chemical Physics 113 (3), 1104-1109, 2000 | 141 | 2000 |
| Facilitating minima search for large water clusters at the mp2 level via molecular tailoring JP Furtado, AP Rahalkar, S Shanker, P Bandyopadhyay, SR Gadre The Journal of Physical Chemistry Letters 3 (16), 2253-2258, 2012 | 78 | 2012 |
| Atlas of putative minima and low-lying energy networks of water clusters n= 3–25 A Rakshit, P Bandyopadhyay, JP Heindel, SS Xantheas The Journal of chemical physics 151 (21), 2019 | 55 | 2019 |
| Monte Carlo temperature basin paving with effective fragment potential: An efficient and fast method for finding low-energy structures of water clusters (H2O) 20 and (H2O) 25 S Shanker, P Bandyopadhyay The Journal of Physical Chemistry A 115 (42), 11866-11875, 2011 | 47 | 2011 |
| Partial acetylation of lysine residues improves intraprotein cross-linking X Guo, P Bandyopadhyay, B Schilling, MM Young, N Fujii, T Aynechi, ... Analytical chemistry 80 (4), 951-960, 2008 | 47 | 2008 |
| A new coarse-grained model for E. coli cytoplasm: accurate calculation of the diffusion coefficient of proteins and observation of anomalous diffusion S Hasnain, CL McClendon, MT Hsu, MP Jacobson, P Bandyopadhyay PLoS One 9 (9), e106466, 2014 | 46 | 2014 |
| Riboswitch detection using profile hidden Markov models P Singh, P Bandyopadhyay, S Bhattacharya, A Krishnamachari, ... BMC bioinformatics 10, 1-13, 2009 | 42 | 2009 |
| Accelerating quantum mechanical/molecular mechanical sampling using pure molecular mechanical potential as an importance function: the case of effective fragment potential P Bandyopadhyay The Journal of chemical physics 122 (9), 2005 | 42 | 2005 |
| Inhibition of Mycobacterium tuberculosis AhpD, an Element of the Peroxiredoxin Defense against Oxidative Stress A Koshkin, X Zhou, CN Kraus, JM Brenner, P Bandyopadhyay, ID Kuntz, ... Antimicrobial agents and chemotherapy 48 (7), 2424-2430, 2004 | 29 | 2004 |
| A look inside the black box: Using graph-theoretical descriptors to interpret a Continuous-Filter Convolutional Neural Network (CF-CNN) trained on the global and local minimum … JA Bilbrey, JP Heindel, M Schram, P Bandyopadhyay, SS Xantheas, ... The Journal of Chemical Physics 153 (2), 2020 | 26 | 2020 |
| Cooperative Roles of Charge Transfer and Dispersion Terms in Hydrogen-Bonded Networks of (H2O)n, n = 6, 11, and 16 S Iwata, P Bandyopadhyay, SS Xantheas The Journal of Physical Chemistry A 117 (30), 6641-6651, 2013 | 26 | 2013 |
| Low energy isomers of (H2O) 25 from a hierarchical method based on Monte Carlo temperature basin paving and molecular tailoring approaches benchmarked by MP2 calculations N Sahu, SR Gadre, A Rakshit, P Bandyopadhyay, E Miliordos, ... The Journal of chemical physics 141 (16), 2014 | 25 | 2014 |
| Drug Resistance of HIV‐1 Protease against JE‐2147: I47V mutation investigated by molecular dynamics simulation P Bandyopadhyay, BR Meher Chemical biology & drug design 67 (2), 155-161, 2006 | 25 | 2006 |
| Comparison of molecular mechanics-Poisson-Boltzmann surface area (MM-PBSA) and molecular mechanics-three-dimensional reference interaction site model (MM-3D-RISM) method to … P Pandey, R Srivastava, P Bandyopadhyay Chemical Physics Letters 695, 69-78, 2018 | 20 | 2018 |
| Understanding the structure and hydrogen bonding network of (H 2 O) 32 and (H 2 O) 33: an improved Monte Carlo temperature basin paving (MCTBP) method and quantum theory of … A Rakshit, T Yamaguchi, T Asada, P Bandyopadhyay RSC Advances 7 (30), 18401-18417, 2017 | 20 | 2017 |
| Assessment of Two Surface Monte Carlo (TSMC) method to find stationary points of (H2O)15 and (H2O)20 clusters P Bandyopadhyay Theoretical Chemistry Accounts 120 (1), 307-312, 2008 | 16 | 2008 |
| Direct hydroxide attack is a plausible mechanism for amidase antibody 43C9 LT Chong, P Bandyopadhyay, TS Scanlan, ID Kuntz, PA Kollman Journal of computational chemistry 24 (12), 1371-1377, 2003 | 16 | 2003 |
| Finding low energy minima of (H2O) 25 and (H2O) 30 with temperature basin paving Monte Carlo method with effective fragment potential: New ‘global minimum’and graph theoretical … A Rakshit, P Bandyopadhyay Computational and Theoretical Chemistry 1021, 206-214, 2013 | 15 | 2013 |
Sudhanshu ShankerDept of molecular biology, Scripps ResearchVerified email at scripps.edu
