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  • 1-10 ل  165 نتائج ل ""Poisson""

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Publication : journal of computer-aided molecular design
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Academic Journal

Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK.

Subjects: *SOLVATION; *MOLECULAR dynamics; *FREE energy (Thermodynamics)

  • Source: Journal of Computer-Aided Molecular Design. Mar2014, Vol. 28 Issue 3, p289-298. 10p.

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Academic Journal

Binding of novel fullerene inhibitors to HIV-1 protease: insight through molecular dynamics and molecular mechanics Poisson-Boltzmann surface area calculations.

Subjects: *HIV; *PROTEASE inhibitors; *BINDING energy

  • Source: Journal of Computer-Aided Molecular Design. Oct2011, Vol. 25 Issue 10, p959-976. 18p. 1 Color Photograph, 4 Diagrams, 7 Charts, 5 Graphs.

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Binding of novel fullerene inhibitors to HIV-1 protease: insight through molecular dynamics and molecular mechanics Poisson–Boltzmann surface area calculations

Subjects: Quantitative structure–activity relationship; Protein Conformation; Entropy

  • Source: Journal of Computer-Aided Molecular Design. 25:959-976

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Academic Journal

MM/GBSA and LIE estimates of host-guest affinities: dependence on charges and solvation model.

Subjects: *HOST-bacteria relationships; *POISSON processes; *ANALYTICAL mechanics

  • Source: Journal of Computer-Aided Molecular Design. Nov2011, Vol. 25 Issue 11, p1085-1093. 9p. 1 Diagram, 4 Charts, 2 Graphs.

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Academic Journal

Virtual fragment screening: exploration of MM-PBSA re-scoring.

Subjects: *POISSON processes; *CYCLOOXYGENASES; *FRAGMENTATION reactions

  • Source: Journal of Computer-Aided Molecular Design. Aug2012, Vol. 26 Issue 8, p921-934. 14p. 4 Diagrams, 5 Charts, 2 Graphs.

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Benchmarking the performance of MM/PBSA in virtual screening enrichment using the GPCR-Bench dataset

Subjects: Virtual screening; Binding Sites; 010304 chemical physics

  • Source: Journal of Computer-Aided Molecular Design. 34:1133-1145

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Academic Journal

Electrostatic evaluation of isosteric analogues.

Subjects: *ELECTROSTATICS; *LIGANDS (Biochemistry); *DRUG design

  • Source: Journal of Computer-Aided Molecular Design. Apr2006, Vol. 20 Issue 4, p191-208. 18p. 21 Diagrams, 8 Charts, 1 Graph.

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Academic Journal

5,10-Methylene-5,6,7,8-tetrahydrofolate conformational transitions upon binding to thymidylate synthase: molecular mechanics and continuum solvent studies.

Subjects: *CRYSTALLINE polymers; *CRYSTALS; *MOLECULES

  • Source: Journal of Computer-Aided Molecular Design. Feb2005, Vol. 19 Issue 2, p123-136. 14p.

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Academic Journal

Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models.

Subjects: *SOLUTION (Chemistry); *SOLVATION; *ERRORSMINNESOTA

  • Source: Journal of Computer-Aided Molecular Design. Apr2010, Vol. 24 Issue 4, p317-333. 17p. 2 Diagrams, 6 Charts.

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Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK

Subjects: SZYBKI; Models, Molecular; OpenEye

  • Source: Journal of Computer-Aided Molecular Design

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  • 1-10 ل  165 نتائج ل ""Poisson""