A theoretical view of protein dynamics (Q38202826)

30 August 2017

A theoretical view of protein dynamics (English)

1 reference

30 August 2017

Modesto Orozco

1

1 reference

30 August 2017

8 April 2014

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30 August 2017

Chemical Society Reviews

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30 August 2017

43

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30 August 2017

5051-5066

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30 August 2017

14

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Intrinsic dynamics of an enzyme underlies catalysis

30 August 2017

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Linkage between dynamics and catalysis in a thermophilic-mesophilic enzyme pair

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Intrinsic motions along an enzymatic reaction trajectory

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

The allosteric mechanism of the chaperonin GroEL: a dynamic analysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Molecular dynamics and protein function

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Target flexibility: an emerging consideration in drug discovery and design

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Exploring protein dynamics space: the dynasome as the missing link between protein structure and function

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Intrinsic dynamics of enzymes in the unbound state and relation to allosteric regulation

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Insights into protein flexibility: The relationship between normal modes and conformational change upon protein-protein docking

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Enzymology. A moving story

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Comparison of molecular dynamics and superfamily spaces of protein domain deformation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

An analysis of core deformations in protein superfamilies

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Comparing proteins by their internal dynamics: exploring structure-function relationships beyond static structural alignments

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Exploration of conformational transition pathways from coarse-grained simulations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Function and structure of inherently disordered proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Intrinsic disorder in cell-signaling and cancer-associated proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Intrinsically unstructured proteins and their functions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Conformational selection in the molten globule state of the nuclear coactivator binding domain of CBP

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

X-ray refinement significantly underestimates the level of microscopic heterogeneity in biomolecular crystals

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Coevolutionary signals across protein lineages help capture multiple protein conformations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Three-dimensional structures of membrane proteins from genomic sequencing

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

New tools provide new insights in NMR studies of protein dynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Studying excited states of proteins by NMR spectroscopy.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Structural biology by NMR: structure, dynamics, and interactions.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Simultaneous determination of protein structure and dynamics.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Weak Long-Range Correlated Motions in a Surface Patch of Ubiquitin Involved in Molecular Recognition

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Evaluating the performance of the ff99SB force field based on NMR scalar coupling data

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

A structural model for unfolded proteins from residual dipolar couplings and small-angle x-ray scattering.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

A self-consistent description of the conformational behavior of chemically denatured proteins from NMR and small angle scattering.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Refinement of ensembles describing unstructured proteins using NMR residual dipolar couplings.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Toward an atomistic description of the urea-denatured state of proteins.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

21 January 2018

The Protein Data Bank

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Unified Approach for Molecular Dynamics and Density-Functional Theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Explicit polarization (X-Pol) potential using ab initio molecular orbital theory and density functional theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Multilevel X-Pol: a fragment-based method with mixed quantum mechanical representations of different fragments

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

The birth of computational structural biology

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability. Theory and applications

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Polarizable empirical force field for the primary and secondary alcohol series based on the classical Drude model.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

AUTOMATED FORCE FIELD PARAMETERIZATION FOR NON-POLARIZABLE AND POLARIZABLE ATOMIC MODELS BASED ON AB INITIO TARGET DATA

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

A priori evaluation of aqueous polarization effects through Monte Carlo QM-MM simulations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

QM/MM methods for biomolecular systems

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Connecting protein conformational dynamics with catalytic function as illustrated in dihydrofolate reductase.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Coarse-grain modelling of protein-protein interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

On developing coarse-grained models for biomolecular simulation: a review

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Coarse-grained models of protein folding: toy models or predictive tools?

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Coarse-grained models for proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Coarse-grained (multiscale) simulations in studies of biophysical and chemical systems

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

The Theory of Ultra-Coarse-Graining. 1. General Principles

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Native contacts determine protein folding mechanisms in atomistic simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Topological and energetic factors: what determines the structural details of the transition state ensemble and "en-route" intermediates for protein folding? An investigation for small globular proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

The native ensemble and folding of a protein molten-globule: functional consequence of downhill folding

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Large Amplitude Elastic Motions in Proteins from a Single-Parameter, Atomic Analysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Anisotropy of fluctuation dynamics of proteins with an elastic network model

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Predictions of protein flexibility: first-order measures

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

FlexServ: an integrated tool for the analysis of protein flexibility.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Exploring the suitability of coarse-grained techniques for the representation of protein dynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

The MARTINI Coarse-Grained Force Field: Extension to Proteins.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Perspective on the Martini model.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Multiscale simulations suggest a mechanism for integrin inside-out activation

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Changes in transmembrane helix alignment by arginine residues revealed by solid-state NMR experiments and coarse-grained MD simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Structure of the TatC core of the twin-arginine protein transport system

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

PaLaCe: A Coarse-Grain Protein Model for Studying Mechanical Properties.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

A consensus view of protein dynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

MoDEL (Molecular Dynamics Extended Library): a database of atomistic molecular dynamics trajectories

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Consistent View of Protein Fluctuations from All-Atom Molecular Dynamics and Coarse-Grained Dynamics with Knowledge-Based Force-Field

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Multiscale coarse-graining of the protein energy landscape

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Coarse grained protein-lipid model with application to lipoprotein particles

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Coarse-grained molecular dynamics simulations of a rotating bacterial flagellum

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Stability and dynamics of virus capsids described by coarse-grained modeling

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

The role and perspective of ab initio molecular dynamics in the study of biological systems

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Dynamics of folded proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Bicycle-pedal model for the first step in the vision process

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Molecular dynamics simulations of biomolecules

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Scalable molecular dynamics with NAMD

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Mature HIV-1 capsid structure by cryo-electron microscopy and all-atom molecular dynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Large-scale molecular dynamics simulations of self-assembling systems.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Virus capsid dissolution studied by microsecond molecular dynamics simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Biomolecular simulation: a computational microscope for molecular biology

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Atomic-level characterization of the structural dynamics of proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

How fast-folding proteins fold

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Protein folding kinetics and thermodynamics from atomistic simulation

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Native states of fast-folding proteins are kinetic traps.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Simple few-state models reveal hidden complexity in protein folding

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Atomic-level description of ubiquitin folding

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Mechanism of voltage gating in potassium channels

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Architecture and membrane interactions of the EGF receptor

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Recovery from slow inactivation in K+ channels is controlled by water molecules

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

High-throughput all-atom molecular dynamics simulations using distributed computing.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Kinetic characterization of the critical step in HIV-1 protease maturation

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Molecular dynamics simulations of unfolding and refolding of a beta-hairpin fragment of protein G

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Absolute comparison of simulated and experimental protein-folding dynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Emergence of glass-like behavior in Markov state models of protein folding dynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Cloud-based simulations on Google Exacycle reveal ligand modulation of GPCR activation pathways

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Using Ligand-Mapping Simulations to Design a Ligand Selectively Targeting a Cryptic Surface Pocket of Polo-Like Kinase 1

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

A preformed binding interface in the unbound ensemble of an intrinsically disordered protein: evidence from molecular simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Replica-exchange molecular dynamics method for protein folding

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Parallel tempering: theory, applications, and new perspectives

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Multiplexed-replica exchange molecular dynamics method for protein folding simulation

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Simulated Tempering Distributed Replica Sampling, Virtual Replica Exchange, and Other Generalized-Ensemble Methods for Conformational Sampling.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Coarse master equations for peptide folding dynamics.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Hierarchical analysis of conformational dynamics in biomolecules: transition networks of metastable states.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Constructing the equilibrium ensemble of folding pathways from short off-equilibrium simulations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Everything you wanted to know about Markov State Models but were afraid to ask

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Atomistic molecular simulations of protein folding

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Energy barriers and driving forces in tRNA translocation through the ribosome

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Molecular driving forces defining lipid positions around aquaporin-0.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Ligand binding: molecular mechanics calculation of the streptavidin-biotin rupture force

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Single-molecule experiments in vitro and in silico

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Energetics of glycerol conduction through aquaglyceroporin GlpF.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Phosphate release coupled to rotary motion of F1-ATPase

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Exploring the counterion atmosphere around DNA: what can be learned from molecular dynamics simulations?

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Escaping free-energy minima

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Local elevation: a method for improving the searching properties of molecular dynamics simulation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Molecular mechanism of SSR128129E, an extracellularly acting, small-molecule, allosteric inhibitor of FGF receptor signaling

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Free-energy landscape for beta hairpin folding from combined parallel tempering and metadynamics.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Metadynamics simulation of prion protein: beta-structure stability and the early stages of misfolding.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Molecular dynamics: survey of methods for simulating the activity of proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Unsuspected pathway of the allosteric transition in hemoglobin

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Characterization of a dynamic string method for the construction of transition pathways in molecular reactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Transition path sampling: throwing ropes over rough mountain passes, in the dark.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Application of Drug-Perturbed Essential Dynamics/Molecular Dynamics (ED/MD) to Virtual Screening and Rational Drug Design.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Essential dynamics of proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Insights into equilibrium dynamics of proteins from comparison of NMR and X-ray data with computational predictions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Allosteric transitions in biological nanomachines are described by robust normal modes of elastic networks

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Low-frequency normal modes that describe allosteric transitions in biological nanomachines are robust to sequence variations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Optimized torsion-angle normal modes reproduce conformational changes more accurately than cartesian modes

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

iMod: multipurpose normal mode analysis in internal coordinates.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Anharmonic normal mode analysis of elastic network model improves the modeling of atomic fluctuations in protein crystal structures.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

StoneHinge: hinge prediction by network analysis of individual protein structures

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

ElNemo: a normal mode web server for protein movement analysis and the generation of templates for molecular replacement

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Analysis of domain motions by approximate normal mode calculations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Large amplitude conformational change in proteins explored with a plastic network model: adenylate kinase

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

KOSMOS: a universal morph server for nucleic acids, proteins and their complexes.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Coarse-grained free energy functions for studying protein conformational changes: a double-well network model

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Theoretical study of large conformational transitions in DNA: the B<-->A conformational change in water and ethanol/water

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Allosteric transitions of supramolecular systems explored by network models: application to chaperonin GroEL.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Finding Conformational Transition Pathways from Discrete Molecular Dynamics Simulations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Molecular modeling of organic and biomolecular systems using BOSS and MCPRO.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

PELE: Protein Energy Landscape Exploration. A Novel Monte Carlo Based Technique.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Principles of protein folding--a perspective from simple exact models.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Picomolar Inhibitors of HIV Reverse Transcriptase Featuring Bicyclic Replacement of a Cyanovinylphenyl Group

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Computationally-guided optimization of a docking hit to yield catechol diethers as potent anti-HIV agents

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Discrete molecular dynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Studies of folding and misfolding using simplified models.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Dynamical roles of metal ions and the disulfide bond in Cu, Zn superoxide dismutase folding and aggregation

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Folding Trp-cage to NMR resolution native structure using a coarse-grained protein model

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Discrete molecular dynamics studies of the folding of a protein-like model.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

United-Atom Discrete Molecular Dynamics of Proteins Using Physics-Based Potentials.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Advancements in Molecular Dynamics Simulations of Biomolecules on Graphical Processing Units

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

A Systematic Study of the Energetics Involved in Structural Changes upon Association and Connectivity in Protein Interaction Networks

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Approaching Elastic Network Models to Molecular Dynamics Flexibility

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

The empirical valence bond model: theory and applications

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Harmonicity in slow protein dynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Thorough Validation of Protein Normal Mode Analysis: A Comparative Study with Essential Dynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Torsional Network Model: Normal Modes in Torsion Angle Space Better Correlate with Conformation Changes in Proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Quantitative Molecular Ensemble Interpretation of NMR Dipolar Couplings without Restraints

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

New advances in metadynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

Protein dynamics and NMR relaxation: comparison of simulations with experiment

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CS60474H

21 January 2018

Identifiers

DOI

10.1039/C3CS60474H

1 reference

30 August 2017

1 reference

PubMed ID

24709805