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Implicit solvation
Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development
Density Functional Theory for Protein Transfer Free Energy
Computational Redox Potential Predictions: Applications to Inorganic and Organic Aqueous Complexes, and Complexes Adsorbed to Mineral Surfaces
Comparative Study of Implicit and Explicit Solvation Models for Probing Tryptophan Side Chain Packing in Proteins†
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Atomistic Modeling of DNA and Protein Structures
Simulations of the Role of Water in the Protein- Folding Mechanism
Simulations of the Role of Water in the Protein- Folding Mechanism
Solvation in the Cramer-Truhlar Groups
Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package Yihan Shao Q-Chem Inc
Sampling of the Conformational Landscape of Small Proteins With
Mathematical Methods for Implicit Solvation Models in Quantum Chemistry Chaoyu Quan
Atomistic Protein Folding Simulations on the Submillisecond Time Scale
A Novel Algorithm of Solvation Free Energy Calculation: the Kecsa- Movable Type Implicit Solvation Model (Kmtism)
The AGBNP2 Implicit Solvation Model
Solvation Parameters for Predicting the Structure of Surface Loops in Proteins: Transferability and Entropic Effects
Fast Molecular Surfaces, Constant Ph and Accelerated Dynamics, and Rational Drug Design
The AGBNP2 Implicit Solvation Model
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Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
Improving Performance of the SMD Solvation Model: Bondi Radii Improve Predicted Aqueous Solvation Free Energies of Ions and Pka Values of Thiols
Solvation Energy of Biomolecular
MOIRAE: a Computational Strategy to Predict 3-D Structures of Polypeptides
The Influence of Solvent Representation on Nuclear Shielding Calculations of Protonation States of Small Biological Molecules
Complex Systems Theory and Biodynamics Complexity, Emergent Systems and Complex Biological Systems
Solvation at Metal/Water Interfaces: an Ab Initio Molecular Dynamics Benchmark of Common Computational Approaches
Poisson@Boltzmann*Based*Implicit*Solvent*Methods**
A Computational Study of Nucleosomal DNA Flexibility
Provided for Non-Commercial Research and Educational Use Only. Not for Reproduction, Distribution Or Commercial Use
Computational Chemistry Study of Solvents for Carbon Dioxide Absorption
Implementation and Testing of Stable, Fast Implicit Solvation in Molecular Dynamics Using the Smooth-Permittivity Finite Difference Poisson–Boltzmann Method
Implicit Solvation Methods for Catalysis at Electrified Interfaces
Solvation and Desolvation Effects in Protein Folding: Native flexibility, Kinetic Cooperativity and Enthalpic Barriers Under Isostability Conditions
A Generalized G-SFED Continuum Solvation Free Energy Calculation
Jaguar User Manual
Examining Electrostatic Influences on Base-Flipping
Protein Folding by Zipping and Assembly
Solvent Models for Protein–Ligand Binding: Comparison of Implicit Solvent Poisson and Surface Generalized Born Models with Explicit Solvent Simulations
Calculating Free Energy Changes in Continuum Solvation Models
A Novel Implicit Solvent Model for Simulating the Molecular Dynamics of RNA
Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field Rae A
A Continuum Poisson-‐Boltzmann Model for Membrane Channel
(Beta)-Hairpin Folding Simulations in Atomistic Detail Using an Implicit Solvent Model
Quantum Chemical Microsolvation by Automated Water Placement
Generalized Born Implicit Solvent Models for Biomolecules
How Well Do Implicit Solvation Models Represent Intermolecular Binding Energies in Organic-Inorganic Solutions? T
Intrinsically Disordered Proteins in a Physics-Based World