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 | 731 | 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 | 149 | 2002 |

A combined discrete/continuum solvation model: application to glycine P Bandyopadhyay, MS Gordon The Journal of Chemical Physics 113 (3), 1104-1109, 2000 | 143 | 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 | 79 | 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 | 54 | 2019 |

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 | 48 | 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 |

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 | 46 | 2011 |

Riboswitch detection using profile hidden Markov models P Singh, P Bandyopadhyay, S Bhattacharya, A Krishnamachari, ... BMC bioinformatics 10, 1-13, 2009 | 43 | 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), 091102, 2005 | 42 | 2005 |

Inhibition of *Mycobacterium tuberculosis* AhpD, an Element of the Peroxiredoxin Defense against Oxidative StressA Koshkin, X Zhou, CN Kraus, JM Brenner, P Bandyopadhyay, ID Kuntz, ... Antimicrobial agents and chemotherapy 48 (7), 2424-2430, 2004 | 28 | 2004 |

Cooperative Roles of Charge Transfer and Dispersion Terms in Hydrogen-Bonded Networks of (H_{2}O)_{n}, *n* = 6, 11, and 16S Iwata, P Bandyopadhyay, SS Xantheas The Journal of Physical Chemistry A 117 (30), 6641-6651, 2013 | 26 | 2013 |

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 | 25 | 2020 |

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 |

Iowa State University MW Schmidt, KK Baldridge, JA Boatz, ST Elbert, MS Gordon, JH Jensen, ... J. Comp. Chem 14, 1347, 1993 | 22* | 1993 |

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 | 19 | 2017 |

Jensen JH. Kairys V, Stevens WJ. The effective fragment potential method: a QM-based MM approach to modeling environmental effects in chemistry MS Gordon, MA Freitag, P Bandyopadhyay J Phys Chern A 105, 293-307, 2000 | 18 | 2000 |

Assessment of Two Surface Monte Carlo (TSMC) method to find stationary points of (H_{2}O)_{15} and (H_{2}O)_{20} clustersP Bandyopadhyay Theoretical Chemistry Accounts 120 (1), 307-312, 2008 | 16 | 2008 |