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Combination of a Modified Scoring Function with Two-Dimensional Descriptors for Calculation of Binding Affinities of Bulky, Flexible Ligands to Proteins

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Calculation of absolute binding free energies for charged ligands and effects of long-range electrostatic interactions

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Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

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A new method for predicting binding free energy between receptor and ligand

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Calculation of ligand binding free energies from molecular dynamics simulations

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Predicting binding energetics from structure: Looking beyond ?G�

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Specific empirical free energy function for automated docking of carbohydrates to proteins

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Calculation of affinities of peptides for proteins

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Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis

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Principles of docking: An overview of search algorithms and a guide to scoring functions

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Pentapeptide Amides Interfere with the Aggregation of β-Amyloid Peptide of Alzheimer's Disease

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Interaction Models for Water in Relation to Protein Hydration

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Distributed automated docking of flexible ligands to proteins: Parallel applications of AutoDock 2.4

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Bonded-atom fragments for describing molecular charge densities

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GROMACS 3.0: a package for molecular simulation and trajectory analysis

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Highly discriminating distance-based topological index

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Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges

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VMD: Visual molecular dynamics

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Mapping of Possible Binding Sequences of Two Beta-Sheet Breaker Peptides on Beta Amyloid Peptide of Alzheimer's Disease

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Simple, Intuitive Calculations of Free Energy of Binding for Protein−Ligand Complexes. 1. Models without Explicit Constrained Water

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Calculation of the Binding Affinity of β-Secretase Inhibitors Using the Linear Interaction Energy Method

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Assessing Scoring Functions for Protein−Ligand Interactions

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Further development and validation of empirical scoring functions for structure-based binding affinity prediction

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Prying into prions

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Shades of Titan

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β-sheet breaker peptides inhibit fibrillogenesis in a rat brain model of amyloidosis: Implications for Alzheimer's therapy

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Binding Affinity and Specificity from Computational Studies

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