| ¹Department of Chemistry, Duke University, Durham, NC 27706, USA 2North Carolina Supercomputing Center, a Division of MCNC, RTP, NC 27709-12889, USA 3Department of Chemistry … DM YORK, T DARDEN, L PEDERSEN Modelling of Biomolecular Structures and Mechanisms: Proceedings of the …, 1995 | | 1995 |
| A charge‐scaling implementation of the variational electrostatic projection method BA Gregersen, DM York Journal of computational chemistry 27 (1), 103-115, 2006 | 15 | 2006 |
| A chemical potential equalization method for molecular simulations DM York, W Yang The Journal of chemical physics 104 (1), 159-172, 1996 | 278 | 1996 |
| A chemical-potential-equalization method for inclusion of many-body effects in molecular simulations. DM York ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 216, U703-U703, 1998 | | 1998 |
| A comparison of QM/MM simulations with and without the Drude oscillator model based on hydration free energies of simple solutes G König, FC Pickard IV, J Huang, W Thiel, AD MacKerell Jr, BR Brooks, ... Molecules 23 (10), 2695, 2018 | 39 | 2018 |
| A framework for flexible and scalable replica-exchange on production distributed CI BK Radak, M Romanus, E Gallicchio, TS Lee, O Weidner, NJ Deng, P He, ... Proceedings of the Conference on Extreme Science and Engineering Discovery …, 2013 | 9 | 2013 |
| A generalized formulation of electronegativity equalization from density‐functional theory DM York International Journal of Quantum Chemistry 56 (S29), 385-394, 1995 | 14 | 1995 |
| A GPU-accelerated parameter interpolation thermodynamic integration free energy method TJ Giese, DM York Journal of chemical theory and computation 14 (3), 1564-1582, 2018 | 52 | 2018 |
| A modified divide-and-conquer linear-scaling quantum force field with multipolar charge densities TJ Giese, DM York Many-Body Effects and Electrostatics in Biomolecules, 1-32, 2016 | 4 | 2016 |
| A Modified Divide-and-Conquer Linear-Scaling Quantum Force Field with Multipolar Charge Densities DM York, TJ Giese Many-Body Effects and Electrostatics in Biomolecules, 18-46, 2016 | | 2016 |
| A multidimensional B-spline correction for accurate modeling sugar puckering in QM/MM simulations M Huang, T Dissanayake, E Kuechler, BK Radak, TS Lee, TJ Giese, ... Journal of chemical theory and computation 13 (9), 3975-3984, 2017 | 12 | 2017 |
| A new definition of atomic charges based on a variational principle for the electrostatic potential energy TS Lee, DM York, W Yang The Journal of chemical physics 102 (19), 7549-7556, 1995 | 15 | 1995 |
| A new maximum likelihood approach for free energy profile construction from molecular simulations TS Lee, BK Radak, A Pabis, DM York Journal of chemical theory and computation 9 (1), 153-164, 2013 | 105 | 2013 |
| A semiempirical quantum model for hydrogen-bonded nucleic acid base pairs TJ Giese, EC Sherer, CJ Cramer, DM York Journal of Chemical Theory and Computation 1 (6), 1275-1285, 2005 | 51 | 2005 |
| A smooth solvation method for d-orbital semiempirical calculations of biological reactions II: application to phosphoryl transfer reactions BA Gregersen, J Khandogin, W Thiel, M Karplus, DM York J. Phys. Chem. B, submitted, 0 | 2 | |
| A smooth solvation method for d-orbital semiempirical calculations of biological reactions: application to RNA transphosphorylation J Khandogin, BA Gregersen, DM York J Phys Chem B submitted, 2004 | 1 | 2004 |
| A smooth solvation potential based on the conductor-like screening model DM York, M Karplus The Journal of Physical Chemistry A 103 (50), 11060-11079, 1999 | 486 | 1999 |
| A two-metal-ion-mediated conformational switching pathway for HDV ribozyme activation TS Lee, BK Radak, ME Harris, DM York ACS catalysis 6 (3), 1853-1869, 2016 | 28 | 2016 |
| A variational linear-scaling framework to build practical, efficient next-generation orbital-based quantum force fields TJ Giese, H Chen, T Dissanayake, GM Giambasu, H Heldenbrand, ... Journal of chemical theory and computation 9 (3), 1417-1427, 2013 | 68 | 2013 |
| Ab initio path‐integral calculations of kinetic and equilibrium isotope effects on base‐catalyzed RNA transphosphorylation models KY Wong, Y Xu, DM York Journal of computational chemistry 35 (17), 1302-1316, 2014 | 18 | 2014 |
lee pedersenemeritus professor of chemistry, university of north carolina at chapel hill在 ad.unc.edu 的电子邮件经过验证
