(Q47829750)

6 February 2018

review article

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title

Computational approaches to molecular recognition. (English)

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6 February 2018

author name string

Lamb ML

series ordinal

1

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6 February 2018

Jorgensen WL

series ordinal

2

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6 February 2018

publication date

1 December 1997

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6 February 2018

Current Opinion in Chemical Biology

published in

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6 February 2018

volume

1

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6 February 2018

issue

4

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6 February 2018

page(s)

449-457

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6 February 2018

Structure-based drug design: computational advances.

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7 January 2021

Computational methods to predict binding free energy in ligand-receptor complexes

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7 January 2021

Viability of molecular modeling with pentium-based PCs

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Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

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7 January 2021

Cation-pi interactions in aromatics of biological and medicinal interest: electrostatic potential surfaces as a useful qualitative guide

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7 January 2021

The statistical-thermodynamic basis for computation of binding affinities: a critical review

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7 January 2021

Valence selectivity of the gramicidin channel: a molecular dynamics free energy perturbation study

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7 January 2021

Absolute Configuration of Bromochlorofluoromethane from Molecular Dynamics Simulation of Its Enantioselective Complexation by Cryptophane-C

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7 January 2021

Free energy perturbation studies on binding of A-74704 and its diester analog to HIV-1 protease

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7 January 2021

Estimation of binding free energies for HIV proteinase inhibitors by molecular dynamics simulations.

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Exploring the interaction between D-xylose isomerase and D-xylose by free energy calculation

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7 January 2021

Monte Carlo vs Molecular Dynamics for Conformational Sampling

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7 January 2021

Gating as a control element in constrictive binding and guest release by hemicarcerands

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Self-Assembly of [n]Rotaxanes Bearing Dendritic Stoppers⊥

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Computational methods for biomolecular docking.

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Scoring noncovalent protein-ligand interactions: a continuous differentiable function tuned to compute binding affinities

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7 January 2021

Empirical free energy as a target function in docking and design: application to HIV-1 protease inhibitors.

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7 January 2021

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

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7 January 2021

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

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The determinants of pKas in proteins

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A new class of models for computing receptor-ligand binding affinities

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7 January 2021

Molecular docking to ensembles of protein structures

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Comparison of experimental and computational functional group mapping of an RNase A structure: implications for computer-aided drug design

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Computational combinatorial ligand design: application to human alpha-thrombin.

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Unraveling principles of lead discovery: from unfrustrated energy landscapes to novel molecular anchors.

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Structure-based design and combinatorial chemistry yield low nanomolar inhibitors of cathepsin D.

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A new method for predicting binding affinity in computer-aided drug design

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7 January 2021

Cyclic HIV-1 protease inhibitors derived from mannitol: synthesis, inhibitory potencies, and computational predictions of binding affinities.

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Ligand binding affinity prediction by linear interaction energy methods

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7 January 2021

Binding free energy calculations for P450cam-substrate complexes

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7 January 2021

Binding affinities for sulfonamide inhibitors with human thrombin using Monte Carlo simulations with a linear response method

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7 January 2021

Molecular dynamics simulations of the docking of substituted N5-deazapterins to dihydrofolate reductase

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7 January 2021

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Identifiers

DOI

1 reference

6 February 2018

1 reference

6 February 2018