(Q33682938)

28 July 2017

1 reference

title

Prediction of the binding energy for small molecules, peptides and proteins (English)

1 reference

28 July 2017

Schapira M

1

1 reference

PubMed ID

10398408

28 July 2017

Totrov M

series ordinal

2

1 reference

PubMed ID

10398408

28 July 2017

Abagyan R

series ordinal

3

1 reference

28 July 2017

1 May 1999

1 reference

Journal of Molecular Recognition

28 July 2017

1 reference

28 July 2017

12

1 reference

28 July 2017

177-190

1 reference

28 July 2017

3

1 reference

ICM?A new method for protein modeling and design: Applications to docking and structure prediction from the distorted native conformation

28 July 2017

1 reference

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Biased probability Monte Carlo conformational searches and electrostatic calculations for peptides and proteins

21 January 2018

1 reference

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An orally bioavailable HIV-1 protease inhibitor containing an imidazole-derived peptide bond replacement: crystallographic and pharmacokinetic analysis

21 January 2018

1 reference

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Binding of amino acid side chains to preformed cavities: interaction of serine proteinases with turkey ovomucoid third domains with coded and noncoded P1 residues

21 January 2018

1 reference

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The transition of bovine trypsinogen to a trypsin-like state upon strong ligand binding. II. The binding of the pancreatic trypsin inhibitor and of isoleucine-valine and of sequentially related peptides to trypsinogen and to p-guanidinobenzoate-tryp

21 January 2018

1 reference

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Hydrophobic bonding and accessible surface area in proteins

21 January 2018

1 reference

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Principles of protein-protein recognition

21 January 2018

1 reference

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Design, activity, and 2.8 A crystal structure of a C2 symmetric inhibitor complexed to HIV-1 protease

21 January 2018

1 reference

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On the calculation of binding free energies using continuum methods: application to MHC class I protein-peptide interactions

21 January 2018

1 reference

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Experimental measurement of the effective dielectric in the hydrophobic core of a protein.

21 January 2018

1 reference

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Stability changes upon mutation of solvent-accessible residues in proteins evaluated by database-derived potentials.

21 January 2018

1 reference

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Classical electrostatics in biology and chemistry

21 January 2018

1 reference

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Human immunodeficiency virus protease ligand specificity conferred by residues outside of the active site cavity

21 January 2018

1 reference

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Calculation of the free energy of association for protein complexes

21 January 2018

1 reference

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Protein-protein recognition

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F%28SICI%291099-1352%28199905%2F06%2912%3A3%3C177%3A%3AAID-JMR451%3E3.0.CO%3B2-Z

Role of hydrophobicity in the binding of coenzymes. Appendix. Translational and rotational contribution to the free energy of dissociation

21 January 2018

1 reference

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Structure-derived potentials and protein simulations

21 January 2018

1 reference

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Affinity and specificity of serine endopeptidase-protein inhibitor interactions. Empirical free energy calculations based on X-ray crystallographic structures.

21 January 2018

1 reference

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Effect of point mutations on the kinetics and the inhibition of human immunodeficiency virus type 1 protease: relationship to drug resistance

21 January 2018

1 reference

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Electrostatic contributions to protein-protein binding affinities: application to Rap/Raf interaction

21 January 2018

1 reference

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Protein folding and association: insights from the interfacial and thermodynamic properties of hydrocarbons

21 January 2018

1 reference

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Electrostatic fields in antibodies and antibody/antigen complexes

21 January 2018

1 reference

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Empirical free energy calculations: a blind test and further improvements to the method.

21 January 2018

1 reference

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Aspects of protein energetics and dynamics

21 January 2018

1 reference

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Reconciling the magnitude of the microscopic and macroscopic hydrophobic effects

21 January 2018

1 reference

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Extracting hydrophobic free energies from experimental data: relationship to protein folding and theoretical models

21 January 2018

1 reference

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Protein docking and complementarity

21 January 2018

1 reference

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Intramolecular dielectric screening in proteins.

21 January 2018

1 reference

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Internal and interfacial dielectric properties of cytochrome c from molecular dynamics in aqueous solution

21 January 2018

1 reference

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Correlating solvation free energies and surface tensions of hydrocarbon solutes.

21 January 2018

1 reference

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Structure-based design of novel HIV protease inhibitors: carboxamide-containing 4-hydroxycoumarins and 4-hydroxy-2-pyrones as potent nonpeptidic inhibitors

21 January 2018

1 reference

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Rational design, synthesis, and crystallographic analysis of a hydroxyethylene-based HIV-1 protease inhibitor containing a heterocyclic P1'--P2' amide bond isostere

21 January 2018

1 reference

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Detailed ab initio prediction of lysozyme-antibody complex with 1.6 A accuracy.

21 January 2018

1 reference

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N9 neuraminidase complexes with antibodies NC41 and NC10: empirical free energy calculations capture specificity trends observed with mutant binding data

21 January 2018

1 reference

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Empirical potentials and functions for protein folding and binding.

21 January 2018

1 reference

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Empirical free energy calculations of ligand-protein crystallographic complexes. I. Knowledge-based ligand-protein interaction potentials applied to the prediction of human immunodeficiency virus 1 protease binding affinity.

21 January 2018

1 reference

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Prediction of protein complexes using empirical free energy functions

21 January 2018

1 reference

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Empirical free energy calculation: comparison to calorimetric data

21 January 2018

1 reference

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Structural studies on human muscle fatty acid binding protein at 1.4 A resolution: binding interactions with three C18 fatty acids

21 January 2018

1 reference

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A new method for computing the macromolecular electric potential.

21 January 2018

1 reference

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Consistency in structural energetics of protein folding and peptide recognition

21 January 2018

1 reference

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Determination of atomic desolvation energies from the structures of crystallized proteins.

21 January 2018

1 reference

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Computational method for relative binding energies of enzyme-substrate complexes

21 January 2018

1 reference

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Electrostatic interactions in macromolecules: theory and applications

21 January 2018

1 reference

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Improved Binding of Cytochrome P450cam Substrate Analogues Designed To Fill Extra Space in the Substrate Binding Pocket†

21 January 2018

1 reference

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Calculation of the dielectric properties of a protein and its solvent: theory and a case study

21 January 2018

1 reference

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Effect of Conformational Flexibility and Solvation on Receptor-Ligand Binding Free Energies

21 January 2018

1 reference

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The accessible surface area and stability of oligomeric proteins

21 January 2018

1 reference

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Structure-based thermodynamic analysis of HIV-1 protease inhibitors

21 January 2018

1 reference

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Solvent effects on protein association and protein folding

21 January 2018

1 reference

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Inhibition of porcine glandular kallikreins by structurally homologous proteinase inhibitors of the Kunitz (Trasylol) type. Significance of the basic nature of amino acid residues in subside positions for kallikrein inhibition

21 January 2018

1 reference

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Affinity of fatty acid for (r)rat intestinal fatty acid binding protein:further examination

21 January 2018

1 reference

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Helmholtz free energies of atom pair interactions in proteins

21 January 2018

1 reference

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Ionization states of the catalytic residues in HIV-1 protease

21 January 2018

1 reference

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Molecular surface area and hydrophobic effect

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F%28SICI%291099-1352%28199905%2F06%2912%3A3%3C177%3A%3AAID-JMR451%3E3.0.CO%3B2-Z

Trypsin-pancreatic trypsin inhibitor association. Dynamics of the interaction and role of disulfide bridges

21 January 2018

1 reference

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How and why phosphotyrosine-containing peptides bind to the SH2 and PTB domains

21 January 2018

1 reference

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10.1002/(SICI)1099-1352(199905/06)12:3<177::AID-JMR451>3.0.CO;2-Z

21 January 2018

Identifiers

DOI

1 reference

28 July 2017

1 reference

PubMed ID

10398408