Advances in free-energy-based simulations of protein folding and ligand binding.
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Predictions of Ligand Selectivity from Absolute Binding Free Energy CalculationsBlind protein structure prediction using accelerated free-energy simulationsSimulating Protein Mediated Hydrolysis of ATP and Other Nucleoside Triphosphates by Combining QM/MM Molecular Dynamics with Advances in Metadynamics.Computational Membrane Biophysics: From Ion Channels Interactions with Drugs to Cellular Function.Non-additive stabilization by halogenated amino acids reveals protein plasticity on a sub-angstrom scale.The case for defined protein folding pathways.Statistical Analysis on the Performance of Molecular Mechanics Poisson-Boltzmann Surface Area versus Absolute Binding Free Energy Calculations: Bromodomains as a Case Study.A fast, open source implementation of adaptive biasing potentials uncovers a ligand design strategy for the chromatin regulator BRD4.Electrostatic component of binding energy: Interpreting predictions from poisson-boltzmann equation and modeling protocols.Assessment of the model refinement category in CASP12.Challenges and Opportunities in Drug Discovery of Biased Ligands.Accelerating physical simulations of proteins by leveraging external knowledge.GENESIS 1.1: A hybrid-parallel molecular dynamics simulator with enhanced sampling algorithms on multiple computational platforms.Toward Fast and Accurate Binding Affinity Prediction with pmemdGTI: An Efficient Implementation of GPU-Accelerated Thermodynamic Integration.Direct folding simulation of helical proteins using an effective polarizable bond force field.Are protein hubs faster folders? Exploration based on Escherichia coli proteome.A critical assessment of hidden markov model sub-optimal sampling strategies applied to the generation of peptide 3D models.Biomolecular conformational changes and ligand binding: from kinetics to thermodynamics.Optimized Lennard-Jones Parameters for Drug-Like Small Molecules.Dynamical origins of heat capacity changes in enzyme-catalysed reactions.Optimization of Conformational Dynamics in an Epistatic Evolutionary Trajectory.
P2860
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P2860
Advances in free-energy-based simulations of protein folding and ligand binding.
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2016 nî lūn-bûn
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2016年の論文
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2016年学术文章
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2016年学术文章
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2016年学术文章
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2016年学术文章
@zh-my
2016年学术文章
@zh-sg
2016年學術文章
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2016年學術文章
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2016年學術文章
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name
Advances in free-energy-based simulations of protein folding and ligand binding.
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type
label
Advances in free-energy-based simulations of protein folding and ligand binding.
@en
prefLabel
Advances in free-energy-based simulations of protein folding and ligand binding.
@en
P2093
P2860
P1476
Advances in free-energy-based simulations of protein folding and ligand binding
@en
P2093
Carlos Simmerling
Joseph A Morrone
Ken A Dill
P2860
P356
10.1016/J.SBI.2015.12.002
P577
2016-01-07T00:00:00Z