Pages that link to "Q37364377"
The following pages link to Trypsin-ligand binding free energies from explicit and implicit solvent simulations with polarizable potential (Q37364377):
Displaying 48 items.
- Biomolecular electrostatics and solvation: a computational perspective (Q26853115) (← links)
- The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities (Q27012984) (← links)
- Blind Prediction of Charged Ligand Binding Affinities in a Model Binding Site (Q27679245) (← links)
- Force Field for Peptides and Proteins based on the Classical Drude Oscillator (Q30358273) (← links)
- Alchemical free energy methods for drug discovery: progress and challenges (Q30427576) (← links)
- Current status of the AMOEBA polarizable force field (Q30495924) (← links)
- The Polarizable Atomic Multipole-based AMOEBA Force Field for Proteins. (Q30684750) (← links)
- Computational insights for the discovery of non-ATP competitive inhibitors of MAP kinases (Q33593739) (← links)
- Trypsin-ligand binding free energy calculation with AMOEBA. (Q33642484) (← links)
- Polarizable Simulations with Second order Interaction Model - force field and software for fast polarizable calculations: Parameters for small model systems and free energy calculations (Q33704410) (← links)
- Modeling organochlorine compounds and the σ-hole effect using a polarizable multipole force field (Q33784701) (← links)
- Hydration Free Energy from Orthogonal Space Random Walk and Polarizable Force Field. (Q33874112) (← links)
- Molecular dynamics simulations and drug discovery (Q34061019) (← links)
- From laptop to benchtop to bedside: structure-based drug design on protein targets. (Q34153589) (← links)
- Polarizable Molecular Dynamics Simulation of Zn(II) in Water Using the AMOEBA Force Field (Q34353142) (← links)
- Binding structures of tri-N-acetyl-β-glucosamine in hen egg white lysozyme using molecular dynamics with a polarizable force field (Q34426122) (← links)
- POSSIM: Parameterizing Complete Second-Order Polarizable Force Field for Proteins (Q34503049) (← links)
- Understanding the specificity of a docking interaction between JNK1 and the scaffolding protein JIP1. (Q34588321) (← links)
- Multipole electrostatics in hydration free energy calculations (Q34778310) (← links)
- Virtual screening using molecular simulations (Q34975702) (← links)
- Polarizable Simulations with Second order Interaction Model (POSSIM) force field: Developing parameters for alanine peptides and protein backbone (Q35086870) (← links)
- Pentacycloundecane lactam vs lactone norstatine type protease HIV inhibitors: binding energy calculations and DFT study (Q35292282) (← links)
- Probing the effect of conformational constraint on phosphorylated ligand binding to an SH2 domain using polarizable force field simulations (Q35750168) (← links)
- Computational studies of difference in binding modes of peptide and non-peptide inhibitors to MDM2/MDMX based on molecular dynamics simulations (Q35795880) (← links)
- Automation of AMOEBA polarizable force field parameterization for small molecules (Q35878947) (← links)
- Modeling Structural Coordination and Ligand Binding in Zinc Proteins with a Polarizable Potential (Q36059874) (← links)
- Recent theoretical and computational advances for modeling protein-ligand binding affinities (Q36243073) (← links)
- Probing Origin of Binding Difference of inhibitors to MDM2 and MDMX by Polarizable Molecular Dynamics Simulation and QM/MM-GBSA Calculation (Q36329555) (← links)
- Separated topologies--a method for relative binding free energy calculations using orientational restraints (Q36688022) (← links)
- Polarizable simulations with second order interaction model (POSSIM) force field: developing parameters for protein side-chain analogues (Q36788398) (← links)
- Classical electrostatics for biomolecular simulations (Q37626128) (← links)
- Drude polarizable force field for aliphatic ketones and aldehydes, and their associated acyclic carbohydrates (Q38965242) (← links)
- Binding selectivity studies of PKBα using molecular dynamics simulation and free energy calculations (Q39340926) (← links)
- Using docking and alchemical free energy approach to determine the binding mechanism of eEF2K inhibitors and prioritizing the compound synthesis (Q40608421) (← links)
- Thermodynamics calculation of protein-ligand interactions by QM/MM polarizable charge parameters (Q41245086) (← links)
- Limiting assumptions in molecular modeling: electrostatics (Q41283780) (← links)
- Computational investigation of O2 diffusion through an intra-molecular tunnel in AlkB; influence of polarization on O2 transport. (Q42279084) (← links)
- Current and emerging opportunities for molecular simulations in structure-based drug design (Q43056042) (← links)
- Calculating binding free energies of host-guest systems using the AMOEBA polarizable force field (Q45710657) (← links)
- A Polarizable Atomic Multipole-Based Force Field for Molecular Dynamics Simulations of Anionic Lipids (Q47209359) (← links)
- Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs. (Q48031360) (← links)
- Solvent effects on ligand binding to a serine protease (Q48049114) (← links)
- AMOEBA Polarizable Atomic Multipole Force Field for Nucleic Acids. (Q50041152) (← links)
- Molecular modeling and molecular dynamics simulation studies on the interactions of hydroxylated polychlorinated biphenyls with estrogen receptor-β. (Q50956288) (← links)
- Efficient minimization of multipole electrostatic potentials in torsion space. (Q52594152) (← links)
- Binding affinities in the SAMPL3 trypsin and host–guest blind tests estimated with the MM/PBSA and LIE methods (Q56975687) (← links)
- Conformational analysis of a polyconjugated protein-binding ligand by joint quantum chemistry and polarizable molecular mechanics. Addressing the issues of anisotropy, conjugation, polarization, and multipole transferability (Q58736657) (← links)
- Force Fields for Small Molecules (Q92515450) (← links)