Piotr Cieplak
Piotr Cieplak
Professor of Chemistry, SBP Medical Discovery Institute
Verifierad e-postadress på sbpdiscovery.org
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A second generation force field for the simulation of proteins, nucleic acids, and organic molecules
WD Cornell, P Cieplak, CI Bayly, IR Gould, KM Merz, DM Ferguson, ...
Journal of the American Chemical Society 117 (19), 5179-5197, 1995
143411995
A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model
CI Bayly, P Cieplak, W Cornell, PA Kollman
The Journal of Physical Chemistry 97 (40), 10269-10280, 1993
58661993
A point‐charge force field for molecular mechanics simulations of proteins based on condensed‐phase quantum mechanical calculations
Y Duan, C Wu, S Chowdhury, MC Lee, G Xiong, W Zhang, R Yang, ...
Journal of computational chemistry 24 (16), 1999-2012, 2003
42192003
How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?
J Wang, P Cieplak, PA Kollman
Journal of computational chemistry 21 (12), 1049-1074, 2000
40882000
Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models
PA Kollman, I Massova, C Reyes, B Kuhn, S Huo, L Chong, M Lee, T Lee, ...
Accounts of chemical research 33 (12), 889-897, 2000
37832000
Continuum solvent studies of the stability of DNA, RNA, and phosphoramidate− DNA helices
J Srinivasan, TE Cheatham, P Cieplak, PA Kollman, DA Case
Journal of the American Chemical Society 120 (37), 9401-9409, 1998
15471998
Application of RESP charges to calculate conformational energies, hydrogen bond energies, and free energies of solvation
WD Cornell, P Cieplak, CI Bayly, PA Kollman
Journal of the American Chemical Society 115 (21), 9620-9631, 2002
13052002
A modified version of the Cornell et al. force field with improved sugar pucker phases and helical repeat
TE Cheatham III, P Cieplak, PA Kollman
Journal of Biomolecular Structure and Dynamics 16 (4), 845-862, 1999
10041999
S-nitrosylation of Drp1 mediates β-amyloid-related mitochondrial fission and neuronal injury
DH Cho, T Nakamura, J Fang, P Cieplak, A Godzik, Z Gu, SA Lipton
Science 324 (5923), 102-105, 2009
9772009
Application of the multimolecule and multiconformational RESP methodology to biopolymers: Charge derivation for DNA, RNA, and proteins
P Cieplak, WD Cornell, C Bayly, PA Kollman
Journal of Computational Chemistry 16 (11), 1357-1377, 1995
9691995
The Sorcerer II Global Ocean Sampling expedition: expanding the universe of protein families
S Yooseph, G Sutton, DB Rusch, AL Halpern, SJ Williamson, ...
PLoS Biol 5 (3), e16, 2007
9262007
The REd. Tools: Advances in RESP and ESP charge derivation and force field library building
FY Dupradeau, A Pigache, T Zaffran, C Savineau, R Lelong, N Grivel, ...
Physical Chemistry Chemical Physics 12 (28), 7821-7839, 2010
7402010
RED Server: a web service for deriving RESP and ESP charges and building force field libraries for new molecules and molecular fragments
E Vanquelef, S Simon, G Marquant, E Garcia, G Klimerak, JC Delepine, ...
Nucleic acids research 39 (suppl_2), W511-W517, 2011
5532011
Molecular mechanical models for organic and biological systems going beyond the atom centered two body additive approximation: aqueous solution free energies of methanol and N …
P Cieplak, J Caldwell, P Kollman
Journal of Computational Chemistry 22 (10), 1048-1057, 2001
4192001
Encyclopedia of computational chemistry
P von Ragué Schleyer, PR Schreiner, HF Schaefer III, WL Jorgensen, ...
3951998
Polarization effects in molecular mechanical force fields
P Cieplak, FY Dupradeau, Y Duan, J Wang
Journal of Physics: Condensed Matter 21 (33), 333102, 2009
2952009
Molecular dynamics and free energy analyses of cathepsin D− inhibitor interactions: Insight into structure-based ligand design
S Huo, J Wang, P Cieplak, PA Kollman, ID Kuntz
Journal of medicinal chemistry 45 (7), 1412-1419, 2002
2052002
A new water potential including polarization: Application to gas‐phase, liquid, and crystal properties of water
P Cieplak, P Kollman, T Lybrand
The Journal of chemical physics 92 (11), 6755-6760, 1990
2031990
New-generation amber united-atom force field
L Yang, C Tan, MJ Hsieh, J Wang, Y Duan, P Cieplak, J Caldwell, ...
The journal of physical chemistry B 110 (26), 13166-13176, 2006
2002006
J.; Ferguson, DM; Spellmeyer, DC; Fox, T.; Caldwell, JW; Kollman
WD Cornell, P Cieplak, CI Bayly, IR Gould, K Merz
J. Am. Chem. Soc 117, 5179-5197, 1995
1951995
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Artiklar 1–20