A fast, open source implementation of adaptive biasing potentials uncovers a ligand design strategy for the chromatin regulator BRD4.

scientific article published on October 2016

A fast, open source implementation of adaptive biasing potentials uncovers a ligand design strategy for the chromatin regulator BRD4. is …
instance of (P31):
scholarly articleQ13442814

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P818arXiv ID1609.09833
P356DOI10.1063/1.4964776
P8608Fatcat IDrelease_yr4nligohffsbae4kykxjslf5m
P724Internet Archive IDarxiv-1609.09833
P932PMC publication ID5074994
P698PubMed publication ID27782467

P50authorScott B RothbartQ62070938
Parker De WaalQ42869683
P2093author name stringH Eric Xu
Parker W de Waal
Bradley M Dickson
Zachary H Ramjan
P2860cites workAnton, a special-purpose machine for molecular dynamics simulationQ56019494
The role of water in host-guest interactionQ57943293
First drugs found to inhibit elusive cancer targetQ82413692
SwissParam: A fast force field generation tool for small organic moleculesQ27136894
Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy MethodQ27336076
Approaching a parameter-free metadynamicsQ27444510
Identification of a Benzoisoxazoloazepine Inhibitor (CPI-0610) of the Bromodomain and Extra-Terminal (BET) Family as a Candidate for Human Clinical TrialsQ27703736
Scalable molecular dynamics with NAMDQ27860718
GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular SimulationQ27860944
A cellular chemical probe targeting the chromodomains of Polycomb repressive complex 1Q30378316
Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations.Q30501558
Pathway and mechanism of drug binding to G-protein-coupled receptors.Q30503489
Funnel metadynamics as accurate binding free-energy methodQ30539051
Fluorescence polarization competition assay: the range of resolvable inhibitor potency is limited by the affinity of the fluorescent ligandQ30729180
Exploring Valleys without Climbing Every Peak: More Efficient and Forgiving Metabasin Metadynamics via Robust On-the-Fly Bias Domain RestrictionQ36362316
The structure-activity relationships of L3MBTL3 inhibitors: flexibility of the dimer interfaceQ37498531
Inhibition of bromodomain and extra-terminal proteins (BET) as a potential therapeutic approach in haematological malignancies: emerging preclinical and clinical evidenceQ38542092
The drug-target residence time model: a 10-year retrospectiveQ38672210
Advances in free-energy-based simulations of protein folding and ligand binding.Q38698407
How does a drug molecule find its target binding site?Q39280041
Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh EwaldQ40291611
Adaptively biased molecular dynamics for free energy calculationsQ44873515
A boundary correction algorithm for metadynamics in multiple dimensionsQ46855901
Well-tempered metadynamics converges asymptoticallyQ51069984
μ-tempered metadynamics: Artifact independent convergence times for wide hillsQ53239658
P433issue15
P407language of work or nameEnglishQ1860
P921main subjectbiasQ742736
open-source softwareQ1130645
P304page(s)154113
P577publication date2016-10-01
P1433published inJournal of Chemical PhysicsQ900472
P1476titleA fast, open source implementation of adaptive biasing potentials uncovers a ligand design strategy for the chromatin regulator BRD4.
P478volume145

Reverse relations

cites work (P2860)
Q38753477Attach-Pull-Release Calculations of Ligand Binding and Conformational Changes on the First BRD4 Bromodomain.
Q59060428Cryo-EM structure of human rhodopsin bound to an inhibitory G protein
Q41583442Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
Q45943917Modern drug design: the implication of using artificial neuronal networks and multiple molecular dynamic simulations.
Q93085467The finger loop of the SRA domain in the E3 ligase UHRF1 is a regulator of ubiquitin targeting and is required for the maintenance of DNA methylation

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