| Rattling in the cage: Ions as probes of sub-picosecond water network dynamics DA Schmidt, O Birer, S Funkner, BP Born, R Gnanasekaran, GW Schwaab, ... Journal of the American Chemical Society 131 (51), 18512-18517, 2009 | 223 | 2009 |
| Dynamics of water clusters confined in proteins: a molecular dynamics simulation study of interfacial waters in a dimeric hemoglobin R Gnanasekaran, Y Xu, DM Leitner The Journal of Physical Chemistry B 114 (50), 16989-16996, 2010 | 62 | 2010 |
| Communication maps computed for homodimeric hemoglobin: computational study of water-mediated energy transport in proteins R Gnanasekaran, JK Agbo, DM Leitner The Journal of chemical physics 135 (6), 2011 | 57 | 2011 |
| Analysis of Water and Hydrogen Bond Dynamics at the Surface of an Antifreeze Protein Y Xu, R Gnanasekaran, DM Leitner Journal of Atomic, Molecular, and Optical Physics 2012, Article ID 125071, 2012 | 36 | 2012 |
| Ranking power of the SQM/COSMO scoring function on carbonic anhydrase II–inhibitor complexes A Pecina, J Brynda, L Vrzal, R Gnanasekaran, M Hořejší, SM Eyrilmez, ... ChemPhysChem 19 (7), 873-879, 2018 | 34 | 2018 |
| Representative Amino Acid Side-Chain Interactions in Protein–DNA Complexes: A Comparison of Highly Accurate Correlated Ab Initio Quantum Mechanical … J Hostas, D Jakubec, RA Laskowski, R Gnanasekaran, J Rezac, ... Journal of chemical theory and computation 11 (9), 4086-4092, 2015 | 26 | 2015 |
| A comparison of ab initio quantum-mechanical and experimental D 0 binding energies of eleven H-bonded and eleven dispersion-bound complexes S Haldar, R Gnanasekaran, P Hobza Physical Chemistry Chemical Physics 17 (40), 26645-26652, 2015 | 21 | 2015 |
| Communication maps: exploring energy transport through proteins and water JK Agbo, R Gnanasekaran, DM Leitner Israel Journal of Chemistry 54 (8‐9), 1065-1073, 2014 | 19 | 2014 |
| Vibrational spectra of adamantanes X10H16 and diamantanes X14H20 (X= C, Si, Ge, Sn): A theoretical study G Ramachandran, S Manogaran Journal of Molecular Structure: THEOCHEM 766 (2-3), 125-135, 2006 | 17 | 2006 |
| The dielectric response to photoexcitation of GFP: A molecular dynamics study Y Xu, R Gnanasekaran, DM Leitner Chemical Physics Letters 564, 78-82, 2013 | 16 | 2013 |
| The first HyDRA challenge for computational vibrational spectroscopy TL Fischer, M Bödecker, SM Schweer, J Dupont, V Lepère, ... Physical Chemistry Chemical Physics 25, 22089-22102, 2023 | 12 | 2023 |
| Vibrational spectra of triamantane X18H24, iso-tetramantane X22H28 and cyclohexamantane X26H30 (X= C, Si, Ge, Sn)–a theoretical study G Ramachandran, S Manogaran Journal of Molecular Structure: THEOCHEM 816 (1-3), 31-41, 2007 | 12 | 2007 |
| Experimental and theoretical study for the assessment of the conformational stability of polymethylene-bridged heteroaromatic dimers: a case of unprecedented folding SK Rai, P Singh, R Kumar, AK Tewari, J Hostaš, R Gnanasekaran, ... Crystal Growth & Design 16 (3), 1176-1180, 2016 | 11 | 2016 |
| Selective induced polarization through electron transfer in acetone and pyrazole ester derivatives via C–H⋯ O [double bond, length as m-dash] C interaction AK Tewari, P Srivastava, VP Singh, P Singh, R Kumar, RS Khanna, ... New Journal of Chemistry 38 (10), 4885-4892, 2014 | 10 | 2014 |
| Dielectric response and vibrational energy relaxation in photoactive yellow protein: A molecular dynamics simulation study R Gnanasekaran, DM Leitner Chemical Physics Letters 516 (1-3), 102-105, 2011 | 10 | 2011 |
| Controlled, Sequential approach to Synthesize Sterogenic Methanes via In-situ Generated Reactive Intermediates Hari Krishnan, G Ramachandran, R. C. Ramaraj ChemistrySelect 1, 2016 | 9 | 2016 |
| InCl3‐Assisted Eco‐Friendly Approach for N‐Fused 1, 4‐Dihydropyridine Scaffolds via Ring Opening Michael Addition of Cyclic Nitroketene and Iminocoumarin: Synthesis and DFT Studies D Elumalai, R Gnanasekaran, S Leelakrishnan, G Nachimuthu, T Kannan, ... ChemistrySelect 3 (7), 2070-2079, 2018 | 8 | 2018 |
| Synthesis of α‐Branched Acyclic Nucleoside Phosphonates as Potential Inhibitors of Bacterial Adenylate Cyclases J Frydrych, J Skácel, M Šmídková, H Mertlíková‐Kaiserová, M Dračínský, ... ChemMedChem 13 (2), 199-206, 2018 | 8 | 2018 |
| Normal modes and the Duschinsky mixing of the ground-and excited-state vibrations of the green fluorescent protein chromophore R Gnanasekaran Chemical Physics Letters 587, 61-67, 2013 | 7 | 2013 |
| Probing the communication of deoxythymidine triphosphate in HIV-1 reverse transcriptase by communication maps and interaction energy studies R Gnanasekaran Physical Chemistry Chemical Physics 19 (43), 29608-29616, 2017 | 5 | 2017 |
David LeitnerDepartment of Chemistry, University of Nevada, RenoVerified email at unr.edu