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1

New general approach for determining the solution structure of a ligand bound weakly to a receptor: structure of a fibrinogen Aα-like peptide bound to thrombin(S195A) obtained using NOE distance constraints and an ECEPP/3 flexible docking program

Muriel C. Maurer, Jean-Yves Trosset, Cathy C. Lester, Elsie E. DiBella, Harold A. Scheraga

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1999

Language:

english

File:

PDF, 602 KB

english, 1999

2

Volume of the intersection of three spheres of unequal size: a simplified formula

Gibson, K. D., Scheraga, Harold A.

Journal:

Journal of Physical Chemistry

Year:

1987

Language:

english

File:

PDF, 222 KB

english, 1987

3

Comments on the communication "a criticism of the term" hydrophobic bond by Joel H. Hildebrand

Nemethy, George, Scheraga, Harold A., Kauzmann, Walter

Journal:

Journal of Physical Chemistry

Year:

1968

Language:

english

File:

PDF, 140 KB

english, 1968

4

An assessment of the accuracy of the RRIGS hydration potential: Comparison to solutions of the Poisson-Boltzmann equation

Augspurger, Joseph D., Scheraga, Harold A.

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 173 KB

english, 1997

5

Statistical mechanics of noncovalent bonds in polyamino acids. VIII. Covalent loops in proteins

Douglas C. Poland, Harold A. Scheraga

Journal:

Year:

1965

Language:

english

File:

PDF, 933 KB

english, 1965

6

Statistical mechanics of noncovalent bonds in polyamino acids. IX. The two-state theory of protein denaturation

Douglas C. Poland, Harold A. Scheraga

Journal:

Year:

1965

Language:

english

File:

PDF, 899 KB

english, 1965

7

Statistical mechanics of noncovalent bonds in polyamino acids. VII. Fluorescence as an indication of conformation

Douglas C. Poland, Harold A. Scheraga

Journal:

Year:

1965

Language:

english

File:

PDF, 451 KB

english, 1965

8

Statistical mechanics of noncovalent bonds in polyamino acids. VI. A simple model for side-chain hydrogen bonds between helices

Douglas C. Poland, Harold A. Scheraga

Journal:

Year:

1965

Language:

english

File:

PDF, 435 KB

english, 1965

9

From helix–coil transitions to protein folding

Harold A. Scheraga

Journal:

Year:

2008

Language:

english

File:

PDF, 111 KB

english, 2008

10

Influence of water structure and of hydrophobic interactions on the strength of side-chain hydrogen bonds in proteins

George Némethy, Izchak Z. Steinberg, Harold A. Scheraga

Journal:

Year:

1963

Language:

english

File:

PDF, 1.58 MB

english, 1963

11

Statistical mechanics of noncovalent bonds in polyamino acids. I. Hydrogen bonding of solutes in water, and the binding of water to polypeptides

Douglas C. Poland, Harold A. Scheraga

Journal:

Year:

1965

Language:

english

File:

PDF, 394 KB

english, 1965

12

Statistical mechanics of noncovalent bonds in polyamino acids. II. Combinatorial formulation for short chains, including hydrophobic bonding in random coil

Douglas C. Poland, Harold A. Scheraga

Journal:

Year:

1965

Language:

english

File:

PDF, 995 KB

english, 1965

13

Statistical mechanics of noncovalent bonds in polyamino acids. IV. Matrix treatment of hydrophobic bonds in the random coil and of the helix–coil transition for chains of arbitrary length

Douglas C. Poland, Harold A. Scheraga

Journal:

Year:

1965

Language:

english

File:

PDF, 831 KB

english, 1965

14

Statistical mechanics of noncovalent bonds in polyamino acids. V. Treatment of long chains by the method of sequence-generating functions: Hydrophobic bonding in random coil, and interactions between helical segments

Douglas C. Poland, Harold A. Scheraga

Journal:

Year:

1965

Language:

english

File:

PDF, 1001 KB

english, 1965

15

Statistical mechanics of noncovalent bonds in polyamino acids. III. Interhelical hydrophobic bonds in short chains

Douglas C. Poland, Harold A. Scheraga

Journal:

Year:

1965

Language:

english

File:

PDF, 360 KB

english, 1965

16

Molecular theory of the helix–coil transition in polyamino acids. V. Explanation of the different conformational behavior of valine, isoleucine, and leucine in aqueous solution

Mitiko Gō, Harold A. Scheraga

Journal:

Year:

1984

Language:

english

File:

PDF, 869 KB

english, 1984

17

Prediction of the native conformation of a polypeptide by a statistical-mechanical procedure. I. Backbone structure of enkephalin

Gregory H. Paine, Harold A. Scheraga

Journal:

Year:

1985

Language:

english

File:

PDF, 2.15 MB

english, 1985

18

Computation of the free energy of liquid water by the Monte Carlo recursion method

Zhenqin Li, Harold A. Scheraga

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 410 KB

english, 1989

19

Refinement of X ray data on proteins. II. Adjustment of structure of specified geometry to relieve atomic overlaps

Paul K Warme, Harold A Scheraga

Journal:

Journal of Computational Physics

Year:

1973

Language:

english

File:

PDF, 898 KB

english, 1973

20

Paul J Flory — The man who laid the foundations of modern polymer science

Harold A. Scheraga

Journal:

Year:

2003

Language:

english

File:

PDF, 305 KB

english, 2003

21

Refinement of X-ray data on proteins. I. Adjustment of atomic coordinates to conform to a specified geometry

Paul K Warme, Nobuhiro Go, Harold A Scheraga

Journal:

Journal of Computational Physics

Year:

1972

Language:

english

File:

PDF, 803 KB

english, 1972

22

Potential of Mean Force of Association of Large Hydrophobic Particles: Toward the Nanoscale Limit

Makowski, Mariusz, Czaplewski, Cezary, Liwo, Adam, Scheraga, Harold A.

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 4.14 MB

english, 2010

23

CURRENT STATUS OF THE WATER-STRUCTURE PROBLEM; APPLICATION TO PROTEINS

Arnold T. Hagler, Harold A. Scheraga, George Némethy

Journal:

Annals of the New York Academy of Sciences

Year:

1973

Language:

english

File:

PDF, 1.46 MB

english, 1973

24

INTERMOLECULAR POTENTIAL FOR WATER AND THE HYDRATION OF PROTEINS

Harold A. Scheraga

Journal:

Annals of the New York Academy of Sciences

Year:

1977

Language:

english

File:

PDF, 438 KB

english, 1977

25

Energy parameters in polypeptides. VII. Geometric parameters, partial atomic charges, nonbonded interactions, hydrogen bond interactions, and intrinsic torsional potentials for the naturally occurring amino acids

Momany, F. A., McGuire, R. F., Burgess, A. W., Scheraga, Harold A.

Journal:

Journal of Physical Chemistry

Year:

1975

Language:

english

File:

PDF, 2.49 MB

english, 1975

26

Molecular mechanisms for cooperative folding of proteins

Ming-Hong Hao, Harold A Scheraga

Journal:

Journal of Molecular Biology

Year:

1998

Language:

english

File:

PDF, 302 KB

english, 1998

27

Disulfide Bonds and Protein Folding †

Wedemeyer, William J., Welker, Ervin, Narayan, Mahesh, Scheraga, Harold A.

Journal:

Year:

2000

Language:

english

File:

PDF, 234 KB

english, 2000

28

Structure of Water and Hydrophobic Bonding in Proteins. I. A Model for the Thermodynamic Properties of Liquid Water

Némethy, George, Scheraga, Harold A.

Journal:

The Journal of Chemical Physics

Year:

1962

Language:

english

File:

PDF, 1.69 MB

english, 1962

29

New Method for Calculating the Conformational Entropy of a Regular Helix

Gō, Nobuhiro, Gō, Mitiko, Scheraga, Harold A.

Journal:

Year:

1974

Language:

english

File:

PDF, 326 KB

english, 1974

30

Energy parameters in polypeptides. 9. Updating of geometrical parameters, nonbonded interactions, and hydrogen bond interactions for the naturally occurring amino acids

Nemethy, George, Pottle, Marcia S., Scheraga, Harold A.

Journal:

Journal of Physical Chemistry

Year:

1983

Language:

english

File:

PDF, 709 KB

english, 1983

31

Potential of Mean Force of Hydrophobic Association: Dependence on Solute Size

Sobolewski, Emil, Makowski, Mariusz, Czaplewski, Cezary, Liwo, Adam, Ołdziej, Stanisław, Scheraga, Harold A.

Journal:

Journal of Physical Chemistry B

Year:

2007

Language:

english

File:

PDF, 520 KB

english, 2007

32

Mean-Field Interactions between Nucleic-Acid-Base Dipoles can Drive the Formation of a Double Helix

He, Yi, Maciejczyk, Maciej, Ołdziej, Stanisław, Scheraga, Harold A., Liwo, Adam

Journal:

Physical Review Letters

Year:

2013

Language:

english

File:

PDF, 925 KB

english, 2013

33

Variation of disulfide bond stretching frequencies with disulfide dihedral angle in dimethyl disulfide

Van Wart, Harold E., Shipman, Lester L., Scheraga, Harold A.

Journal:

Journal of Physical Chemistry

Year:

1974

Language:

english

File:

PDF, 932 KB

english, 1974

34

On the multiple-minima problem in the conformational analysis of molecules: deformation of the potential energy hypersurface by the diffusion equation method

Piela, Lucjan, Kostrowicki, Jaroslaw, Scheraga, Harold A.

Journal:

Journal of Physical Chemistry

Year:

1989

Language:

english

File:

PDF, 908 KB

english, 1989

35

Structure of liquid water. II. Improved statistical thermodynamic treatment and implications of a cluster model

Lentz, Barry R., Hagler, Arnold T., Scheraga, Harold A.

Journal:

Journal of Physical Chemistry

Year:

1974

Language:

english

File:

PDF, 3.28 MB

english, 1974

36

A New Force Field (ECEPP-05) for Peptides, Proteins, and Organic Molecules

Arnautova, Yelena A., Jagielska, Anna, Scheraga, Harold A.

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 417 KB

english, 2006

37

Molecular Theory of the Helix-Coil Transition in Poly(amino acids). IV. Evaluation and Analysis of s for Poly(L-valine) in the Absence and Presence of Water

Gō, Mitiko, Hesselink, F. Theodore, Gō, Nobuhiro, Scheraga, Harold A.

Journal:

Year:

1974

Language:

english

File:

PDF, 1.10 MB

english, 1974

38

Accessible Surface Areas as a Measure of the Thermodynamic Parameters of Hydration of Peptides

Tatsuo Ooi, Motohisa Oobatake, George Nemethy and Harold A. Scheraga

Journal:

Proceedings of the National Academy of Sciences

Year:

1987

Language:

english

File:

PDF, 883 KB

english, 1987

39

Molecular Theory of the Helix-Coil Transition in Polyamino Acids, I. Formulation

Nobuhiro Go, Mitiko Go and Harold A. Scheraga

Journal:

Proceedings of the National Academy of Sciences

Year:

1968

Language:

english

File:

PDF, 372 KB

english, 1968

40

Simple Physics-Based Analytical Formulas for the Potentials of Mean Force for the Interaction of Amino-Acid Side Chains in Water. 1. Approximate Expression for the Free Energy of Hydrophobic Association Based on a Gaussian-Overlap Model

Makowski, Mariusz, Liwo, Adam, Scheraga*, Harold A.

Journal:

Journal of Physical Chemistry B

Year:

2010

File:

PDF, 23 KB

2010

41

Simple Physics-Based Analytical Formulas for the Potentials of Mean Force of the Interaction of Amino-Acid Side Chains in Water. V. Like-Charged Side Chains

Makowski, Mariusz, Liwo, Adam, Sobolewski, Emil, Scheraga, Harold A.

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 3.52 MB

english, 2011

42

Implementation of Molecular Dynamics and Its Extensions with the Coarse-Grained UNRES Force Field on Massively Parallel Systems: Toward Millisecond-Scale Simulations of Protein Structure, Dynamics, and Thermodynamics

Liwo, Adam, Ołdziej, Stanisław, Czaplewski, Cezary, Kleinerman, Dana S., Blood, Philip, Scheraga, Harold A.

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 2.45 MB

english, 2010

43

Sensitivity of polypeptide conformation to geometry. Theoretical conformational analysis of oligomers of .alpha.-aminoisobutyric acid

Paterson, Yvonne, Rumsey, Shirley M., Benedetti, Ettore, Nemethy, George, Scheraga, Harold A.

Journal:

Journal of the American Chemical Society

Year:

1981

Language:

english

File:

PDF, 1.04 MB

english, 1981

44

Disulfide Bonding Arrangements in Active Forms of the Somatomedin B Domain of Human Vitronectin †

Kamikubo, Yuichi, De Guzman, Roberto, Kroon, Gerard, Curriden, Scott, Neels, Jaap G., Churchill, Michael J., Dawson, Philip, Ołdziej, Stanisław, Jagielska, Anna, Scheraga, Harold A., Loskutoff, David

Journal:

Year:

2004

Language:

english

File:

PDF, 897 KB

english, 2004

45

[Advances in Physical Organic Chemistry] Advances in Physical Organic Chemistry Volume 6 Volume 6 || Calculations of Conformations of Polypeptides

Scheraga, Harold A.

Year:

1968

Language:

english

File:

PDF, 3.95 MB

english, 1968

46

Computer simulation of the entropy of continuum chain models: The two-dimensional freely jointed chain of hard disks

Meirovitch, Hagai, Scheraga, Harold A.

Journal:

The Journal of Chemical Physics

Year:

1986

Language:

english

File:

PDF, 866 KB

english, 1986

47

THE EFFECT OF SOLUTES ON THE STRUCTURE OF WATER AND ITS IMPLICATIONS FOR PROTEIN STRUCTURE*

Scheraga, Harold A.

Journal:

Annals of the New York Academy of Sciences

Year:

2006

Language:

english

File:

PDF, 1.26 MB

english, 2006

48

Experimental and Theoretical Protein Folding

Jernigan, Robert, Davies, David, Scheraga, Harold

Journal:

Journal of Biomolecular Structure and Dynamics

Year:

1989

Language:

english

File:

PDF, 315 KB

english, 1989

49

Structure of liquid water. Statistical thermodynamic theory

Hagler, Arnold T., Scheraga, Harold A., Nemethy, George

Journal:

Journal of Physical Chemistry

Year:

1972

Language:

english

File:

PDF, 2.02 MB

english, 1972

50

Lattice energies and heats of sublimation at 0.deg.K for n-pentane, n-hexane, n-octane, and ammonia

Shipman, Lester L., Burgess, Antony W., Scheraga, Harold A.

Journal:

Journal of Physical Chemistry

Year:

1976

Language:

english

File:

PDF, 395 KB

english, 1976

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