Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy RA Friesner, JL Banks, RB Murphy, TA Halgren, JJ Klicic, DT Mainz, ... Journal of medicinal chemistry 47 (7), 1739-1749, 2004 | 9350 | 2004 |
Extra precision glide: Docking and scoring incorporating a model of hydrophobic enclosure for protein− ligand complexes RA Friesner, RB Murphy, MP Repasky, LL Frye, JR Greenwood, ... Journal of medicinal chemistry 49 (21), 6177-6196, 2006 | 6421 | 2006 |
Integrated modeling program, applied chemical theory (IMPACT) JL Banks, HS Beard, Y Cao, AE Cho, W Damm, R Farid, AK Felts, ... Journal of computational chemistry 26 (16), 1752-1780, 2005 | 1425 | 2005 |
Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge model JL Banks, GA Kaminski, R Zhou, DT Mainz, BJ Berne, RA Friesner The Journal of chemical physics 110 (2), 741-754, 1999 | 328 | 1999 |
Stabilization of coiled-coil peptide domains by introduction of trifluoroleucine Y Tang, G Ghirlanda, N Vaidehi, J Kua, DT Mainz, WA Goddard, ... Biochemistry 40 (9), 2790-2796, 2001 | 252 | 2001 |
New pseudospectral algorithms for electronic structure calculations: Length scale separation and analytical two‐electron integral corrections BH Greeley, TV Russo, DT Mainz, RA Friesner, JM Langlois, ... The Journal of chemical physics 101 (5), 4028-4041, 1994 | 157 | 1994 |
Multiscale modeling and simulation methods with applications to dendritic polymers T Cagin, G Wang, R Martin, G Zamanakos, N Vaidehi, DT Mainz, ... Computational and Theoretical polymer science 11 (5), 345-356, 2001 | 60 | 2001 |
Effect of potential energy topography on dynamics and phase behaviour of clusters DT Mainz Molecular Physics 88 (3), 709-726, 1996 | 22 | 1996 |
Correlation analysis of chemical bonds (CACB) II: quantum mechanical operators for classical chemical concepts T Yamasaki, DT Mainz, WA Goddard The Journal of Physical Chemistry A 104 (11), 2221-2229, 2000 | 15 | 2000 |
Extension of the PS‐GVB electronic structure code to transition metal complexes DT Mainz, JJ Klicic, RA Friesner, JM Langlois, JK Perry Journal of computational chemistry 18 (15), 1863-1874, 1997 | 8 | 1997 |
Glide-related material JJK Halgren, DT Mainz, MP Repasky, H Eric, MS Knoll, JK Perry, ... J. Med. Chem 47, 1739-1749, 2004 | 4 | 2004 |
Glide: A new paradigm for rapid, accurate docking and scoring in database screening. TA Halgren, RB Murphy, J Banks, D Mainz, J Klicic, JK Perty, RA Friesner ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 224, U345-U345, 2002 | 4 | 2002 |
Flexible ligand docking with glide: Evaluation of structure prediction performance and utility for virtual ligand screening. R Friesner, TA Halgren, P Shenkin, RB Murphy, J Banks, H Beard, J Klicic, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 223, U465-U465, 2002 | 4 | 2002 |
Recent advances in simulation of dendritic polymers T Çağin, PJ Miklis, G Wang, G Zamanakos, R Martin, H Li, DT Mainz, ... MRS Online Proceedings Library (OPL) 543, 299, 1998 | 4 | 1998 |
Structure-based design of focused drug-like combinatorial libraries PS Shenkin, LL Frye, RB Murphy, MP Repasky, DT Mainz, M Reboul, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 230, U1306-U1307, 2005 | 1 | 2005 |
Structure-based design of focused drug-like combinatorial libraries LL Frye, RB Murphy, TM Reboul, PS Shenkin, DT Mainz, EW Chambers, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 229, U795-U796, 2005 | | 2005 |
Application of lightweight threading techniques to computational chemistry J Thornley, RP Muller, DT Mainz, T Çağin, WA Goddard Journal of computer-aided materials design 8, 173-184, 2001 | | 2001 |
Dendritic Applications of Continuum Solvation With the MPSim Program DT Mainz, WA Goddard III APS March Meeting Abstracts, K38. 41, 1998 | | 1998 |
Electronic structure methods on large systems: algorithmic improvements and application in an automated parameterization of polarizable force fields DT Mainz Columbia University, 1996 | | 1996 |
Recent Advances in Simulation of Dendritic Polymers H Li, DT Mainz, V Nagarajan, WA Goddard III | | |