Daniel Mainz
Daniel Mainz
Verifierad e-postadress på schrodinger.com
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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
58842004
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
35472006
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
9662005
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
2841999
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
2292001
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
1341994
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
552001
Effect of potential energy topography on dynamics and phase behaviour of clusters
DT Mainz
Molecular Physics 88 (3), 709-726, 1996
231996
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
142000
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
61997
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
52002
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 Archive 543, 1998
51998
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
32002
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
12005
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
Glide-related material
JJK Halgren, DT Mainz, MP Repasky, H Eric, MS Knoll, JK Perry, ...
J. Med. Chem 47, 1739-1749, 2004
2004
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 (2-3), 173-184, 2001
2001
Dendritic Applications of Continuum Solvation With the MPSim Program
DT Mainz, WA Goddard III
APS, K38. 41, 1998
1998
Electronic structure methods on large systems: Algorithmic improvements and application in an automated parameterization of polarizable force fields.
DT Mainz
1997
Recent Advances in Simulation of Dendritic Polymers
H Li, DT Mainz, V Nagarajan, WA Goddard III
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Artiklar 1–20