J.L. Klepeis, I.P. Androulakis, M.G. Ierapetritou, C.A. Floudas  Home/Search
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Abstract: A global optimization method is described for identifying the global minimum energy conformation, as well as lower and upper bounds on the global minimum conformer of solvated peptides. Potential energy contributions are calculated using the ECEPP/3 force field model. In considering the effects of hydration, two implicit free energy models are compared. One method is based on the calculation of solvent--accessible surface areas, while the other uses information on the solvent--accessible volume ... (Update)
Context of citations to this paper: More
...on the ffBB algorithm. Results for all terminally blocked residues and a number of oligopeptide examples are analyzed and compared [87, 88]. Similarly, results from global optimization searches including entropic effects have also been lacking. This is understandable...
.... occurring residues and a number of oligopeptides, including Ac Ala 4 Pro NHMe, met enkephalin, leu enkephalin, and decaglycine [16, 17]. For the peptide docking problem, computational and experimental results are available for peptide binding in pocket 1 of HLA DR1 [8]...
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8: Global minimum potential energy conformations of oligopeptides (context) - Androulakis, Maranas et al.
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BibTeX entry: (Update)
J.L. Klepeis, I.P. Androulakis, M.G. Ierapetritou, and C.A. Floudas. Predicting Solvated Peptide Conformations via Global Minimization of Energetic Atom to Atom Interactions. Computers & Chemical Engineering, 22(6):765--788, 1998. http://citeseer.ist.psu.edu/klepeis97predicting.html More
@misc{ klepeis98predicting,
author = "J. Klepeis and I. Androulakis and M. Ierapetritou and C. Floudas",
title = "Predicting Solvated Peptide Conformations via Global Minimization of Energetic
Atom to Atom Interactions",
text = "J.L. Klepeis, I.P. Androulakis, M.G. Ierapetritou, and C.A. Floudas. Predicting
Solvated Peptide Conformations via Global Minimization of Energetic Atom
to Atom Interactions. Computers & Chemical Engineering, 22(6):765--788,
1998.",
year = "1998",
url = "citeseer.ist.psu.edu/klepeis97predicting.html" }
Citations (may not include all citations):34 Analytical molecular surface calculations (context) - Connolly - 1983
25 Global minimum potential energy conformation of oligopeptide.. (context) - Androulakis, Maranas et al. - 1997
25 Global minimum potential energy conformations of small molec.. (context) - Maranas, Floudas
21 ffbb : A global optimization method for general constrained .. - Androulakis, Maranas et al. - 1995
21 Charmm: A program for macromolecular energy minimization and.. (context) - Brooks, Bruccoleri et al. - 1983
19 A new force field for molecular mechanical simulation of nuc.. (context) - Weiner, Kollman et al. - 1984
19 Rigorous convex underestimators for general twice-- differen.. - Adjiman, Floudas - 1996
16 A global optimization approach for lennard-jones microcluste.. - Maranas, Floudas - 1992
16 The kinetics of formation of native ribonuclease during oxid.. (context) - Anfinsen, Haber et al. - 1961
11 for general twice--differentiable NLPs (context) - Adjiman, Dallwig et al.
11 for general twice--differentiable NLPs -- II (context) - Adjiman, Androulakis et al.
10 Predicting three--dimensional structures of oligopeptides (context) - Scheraga - 1992
10 Global optimization for molecular conformation problems (context) - Maranas, Floudas - 1993
10 Global Minimization of Nonconvex Energy Functions: Molecular.. (context) - Pardalos, Shalloway et al. - 1996
9 Global optimization of MINLP problems (context) - Adjiman, Androulakis et al.
8 PACK: Programs for Packing Polypeptide Chains (context) - Scheraga - 1996
8 Mseed: A program for the rapid analytical determination of a.. (context) - Perrot, Cheng et al. - 1992
8 A global optimization method (context) - Adjiman, Androulakis et al. - 1996
8 A deterministic global optimization approach for molecular s.. (context) - Maranas, Floudas
8 Conformation of polypeptides and proteins (context) - Ramachandran, Saisekharan - 1968
7 Computational alchemy (context) - Straatsma, McCammon - 1992
7 A deterministic global optimization approach for the protein.. - Maranas, Androulakis et al. - 1996
7 Energy parameters in polypeptides (context) - Momany, McGuire et al. - 1975
6 Deterministic global optimization in design (context) - Floudas - 1997
5 Conformational energy calculations on polypeptides and prote.. (context) - V'asquez, N'emethy et al. - 1994
5 Free energy calculations: Applications to chemical and bioch.. (context) - Kollman - 1993
5 Empirical solvation models can be used to differentiate nati.. (context) - Vila, Williams et al. - 1991
4 Intermolecular potential from crystal data (context) - Momany, Carruthers et al.
4 Intermolecular potential from crystal data (context) - Momany, Carruthers et al.
4 Molecular mechanics (context) - Allinger, Yuh et al. - 1989
4 Empirical solvation models in the context of conformational .. (context) - Williams, Vila et al. - 1992
4 differentiable hydration potential for peptides and proteins (context) - --, Scheraga et al. - 1996
4 Improved strategy in analytic surface calculation for molecu.. (context) - Eisenhaber, Argos - 1993
3 Energy parameters in polypeptides (context) - N'emethy, Gibson et al. - 1992
3 Effects of solvent on the conformation and the collective mo.. (context) - Kitao, Hirata et al. - 1993
3 Energy parameters in polypeptides (context) - N'emethy, Pottle et al. - 1983
3 Macroscopic models of aqueous solutions: Biological and chem.. (context) - Honig, Sharp et al. - 1993
3 Conformational analysis of the 20 naturally occurring amino .. (context) - Zimmerman, Pottle et al. - 1977
2 Analysis of coupling schemes in free energy simulations: A u.. (context) - Dejaegere, Karplus - 1996
2 New theoretical methodology for elucidating the solution str.. (context) - Meirovitch, Meirovitch - 1996
2 Structure and energetics of ligand binding to peptides: Esch.. (context) - Dauber-Osguthorpe, Roberts et al. - 1988
2 The double cubic lattice method: Efficient approaches to num.. (context) - Eisenhaber, Lijnzaad et al. - 1995
1 an Groningen W.F. and Berendsen H.J.C., 1987, GROMOS . Groni.. (context) - -- - 1987
1 Crystal structure of leucine--enkephalin (context) - Camerman, Mastropaolo et al. - 1983
1 Computed conformational states of the 20 naturally occurring.. (context) - V'asquez, N'emethy et al. - 1983
1 Aromatic--aromatic interaction: A mechanism of protein struc.. (context) - Comp, -- et al. - 1985
1 Structure and free energy of complex thermodynamic systems (context) - Mol, -- et al. - 1988
1 An all atom force field for simulations of proteins and nucl.. (context) - Am, Soc et al. - 1986
1 Molecular modeling of proteins and mathematical prediction o.. (context) - Phys, -- - 1997
1 Protein folding by restrained energy minimization and molecu.. (context) - Comp, -- - 1983
1 Pattern recognition in the prediction of protein structure (context) - Rev, Lambert et al. - 1989
1 The electrostatically driven monte carlo method: Application.. (context) - Protein, -- et al. - 1991
1 A method of rapid calculation of a second derivative matrix .. (context) - Noguti, Go - 1983
1 and Wright M (context) - Gill, Murray et al. - 1986
1 Conformational analysis of met--enkephalin in both aqueous s.. (context) - Laboratory, Operations et al. - 1992
1 Gradient discontinuities in calculations involving molecular.. (context) - Wawak, Gibson et al. - 1994
1 Solvent--dependent conformational distributions of some dipe.. (context) - Mol, Theochem et al. - 1980
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