| Self-assembly of coarse-grained ionic surfactants accelerated by graphics processing units DN LeBard, BG Levine, P Mertmann, SA Barr, A Jusufi, S Sanders, ... Soft Matter 8 (8), 2385-2397, 2012 | 156 | 2012 |
| Multiple binding sites for the general anesthetic isoflurane identified in the nicotinic acetylcholine receptor transmembrane domain G Brannigan, DN LeBard, J Hénin, RG Eckenhoff, ML Klein Proceedings of the National Academy of Sciences 107 (32), 14122-14127, 2010 | 142 | 2010 |
| Accurate modeling of scaffold hopping transformations in drug discovery L Wang, Y Deng, Y Wu, B Kim, DN LeBard, D Wandschneider, M Beachy, ... Journal of chemical theory and computation 13 (1), 42-54, 2017 | 135 | 2017 |
| Solvent reorganization energy of charge transfer in DNA hairpins DN LeBard, M Lilichenko, DV Matyushov, YA Berlin, MA Ratner The Journal of Physical Chemistry B 107 (51), 14509-14520, 2003 | 94 | 2003 |
| Protein–water electrostatics and principles of bioenergetics DN LeBard, DV Matyushov Physical Chemistry Chemical Physics 12 (47), 15335-15348, 2010 | 92 | 2010 |
| Exploring volatile general anesthetic binding to a closed membrane-bound bacterial voltage-gated sodium channel via computation SG Raju, AF Barber, DN LeBard, ML Klein, V Carnevale PLoS computational biology 9 (6), e1003090, 2013 | 88 | 2013 |
| Micellization studied by GPU-accelerated coarse-grained molecular dynamics BG Levine, DN LeBard, R DeVane, W Shinoda, A Kohlmeyer, ML Klein Journal of Chemical Theory and Computation 7 (12), 4135-4145, 2011 | 83 | 2011 |
| General anesthetics predicted to block the GLIC pore with micromolar affinity DN LeBard, J Hénin, RG Eckenhoff, ML Klein, G Brannigan PLoS computational biology 8 (5), e1002532, 2012 | 72 | 2012 |
| Energetics and kinetics of primary charge separation in bacterial photosynthesis DN LeBard, V Kapko, DV Matyushov The Journal of Physical Chemistry B 112 (33), 10322-10342, 2008 | 66 | 2008 |
| Ferroelectric hydration shells around proteins: electrostatics of the protein− water interface DN LeBard, DV Matyushov The Journal of Physical Chemistry B 114 (28), 9246-9258, 2010 | 64 | 2010 |
| TCR triggering by pMHC ligands tethered on surfaces via poly (ethylene glycol) depends on polymer length Z Ma, DN LeBard, SM Loverde, KA Sharp, ML Klein, DE Discher, ... PloS one 9 (11), e112292, 2014 | 62 | 2014 |
| Premicelles and monomer exchange in aqueous surfactant solutions above and below the critical micelle concentration DN LeBard, BG Levine, R DeVane, W Shinoda, ML Klein Chemical Physics Letters 522, 38-42, 2012 | 59 | 2012 |
| WESTPA 2.0: High-performance upgrades for weighted ensemble simulations and analysis of longer-timescale applications JD Russo, S Zhang, JMG Leung, AT Bogetti, JP Thompson, AJ DeGrave, ... Journal of Chemical Theory and Computation 18 (2), 638-649, 2022 | 55 | 2022 |
| Glassy protein dynamics and gigantic solvent reorganization energy of plastocyanin DN LeBard, DV Matyushov The Journal of Physical Chemistry B 112 (16), 5218-5227, 2008 | 50 | 2008 |
| Surfactant concentration effects on micellar properties A Jusufi, DN LeBard, BG Levine, ML Klein The Journal of Physical Chemistry B 116 (3), 987-991, 2012 | 44 | 2012 |
| Energetics of bacterial photosynthesis DN LeBard, DV Matyushov The Journal of Physical Chemistry B 113 (36), 12424-12437, 2009 | 42 | 2009 |
| Protein dynamics to optimize and control bacterial photosynthesis DN LeBard, DR Martin, S Lin, NW Woodbury, DV Matyushov Chemical Science 4 (11), 4127-4136, 2013 | 31 | 2013 |
| Dynamical transition, hydrophobic interface, and the temperature dependence of electrostatic fluctuations in proteins DN LeBard, DV Matyushov Physical Review E—Statistical, Nonlinear, and Soft Matter Physics 78 (6 …, 2008 | 28 | 2008 |
| Redox entropy of plastocyanin: Developing a microscopic view of mesoscopic polar solvation DN LeBard, DV Matyushov The Journal of chemical physics 128 (15), 2008 | 27 | 2008 |
| Magnesium-dependent RNA binding to the PA endonuclease domain of the avian influenza polymerase S Xiao, ML Klein, DN LeBard, BG Levine, H Liang, CM MacDermaid, ... The journal of physical chemistry B 118 (4), 873-889, 2014 | 25 | 2014 |
Michael L KleinTemple UniversityEmail verificata su temple.edu