| scholarly article | Q13442814 |
| P50 | author | Michael K Gilson | Q59820693 |
| Niel M Henriksen | Q88199220 | ||
| Germano Heinzelmann | Q42884432 | ||
| P2093 | author name string | Michael K Gilson | |
| Niel M Henriksen | |||
| P2860 | cites work | RVX-208, an inducer of ApoA-I in humans, is a BET bromodomain antagonist | Q21132391 |
| Selective inhibition of BET bromodomains | Q24301009 | ||
| Histone recognition and large-scale structural analysis of the human bromodomain family | Q24310431 | ||
| The bromodomain protein Brd4 is a positive regulatory component of P-TEFb and stimulates RNA polymerase II-dependent transcription | Q24316236 | ||
| Improved side-chain torsion potentials for the Amber ff99SB protein force field | Q24616749 | ||
| Suppression of inflammation by a synthetic histone mimic | Q27665789 | ||
| Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit | Q27674710 | ||
| Benzodiazepines and benzotriazepines as protein interaction inhibitors targeting bromodomains of the BET family | Q27675927 | ||
| RVX-208, an inhibitor of BET transcriptional regulators with selectivity for the second bromodomain | Q27680635 | ||
| Discovery, Design, and Optimization of Isoxazole Azepine BET Inhibitors | Q27684210 | ||
| Long-Time-Step Molecular Dynamics through Hydrogen Mass Repartitioning | Q46308001 | ||
| Calculation of binding free energies | Q51022305 | ||
| Computation of standard binding free energies of polar and charged ligands to the glutamate receptor GluA2. | Q51117868 | ||
| Langevin dynamics of peptides: the frictional dependence of isomerization rates of N-acetylalanyl-N'-methylamide | Q52421827 | ||
| Structure-based virtual screening of novel, high-affinity BRD4 inhibitors | Q57163250 | ||
| Binding Kinetics versus Affinities in BRD4 Inhibition | Q85890063 | ||
| Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains | Q27685477 | ||
| 4-Acyl pyrroles: mimicking acetylated lysines in histone code reading | Q27687671 | ||
| Discovery of BRD4 bromodomain inhibitors by fragment-based high-throughput docking | Q27690095 | ||
| Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation | Q27703362 | ||
| The language of covalent histone modifications | Q27860931 | ||
| Chromatin modifications and their function | Q27861067 | ||
| Entropy–enthalpy transduction caused by conformational shifts can obscure the forces driving protein–ligand binding | Q28392085 | ||
| Predictions of Ligand Selectivity from Absolute Binding Free Energy Calculations | Q28818600 | ||
| Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew | Q29396077 | ||
| Perceptions of epigenetics | Q29547310 | ||
| Development and testing of a general amber force field | Q29547642 | ||
| Automatic atom type and bond type perception in molecular mechanical calculations | Q29616744 | ||
| Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation | Q29617869 | ||
| Free Energy Perturbation Calculation of Relative Binding Free Energy between Broadly Neutralizing Antibodies and the gp120 Glycoprotein of HIV-1. | Q30395868 | ||
| Statistically optimal analysis of samples from multiple equilibrium states | Q30438437 | ||
| Funnel metadynamics as accurate binding free-energy method | Q30539051 | ||
| Standard binding free energies from computer simulations: What is the best strategy? | Q30540733 | ||
| Computational Calorimetry: High-Precision Calculation of Host-Guest Binding Thermodynamics | Q30670127 | ||
| Calculation of absolute protein-ligand binding free energy from computer simulations | Q33784404 | ||
| The statistical-thermodynamic basis for computation of binding affinities: a critical review | Q33915676 | ||
| Small molecule bromodomain inhibitors: extending the druggable genome | Q34240674 | ||
| Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field | Q34459931 | ||
| The hidden energetics of ligand binding and activation in a glutamate receptor | Q34786873 | ||
| The adaptive biasing force method: everything you always wanted to know but were afraid to ask | Q35012592 | ||
| How to deal with multiple binding poses in alchemical relative protein-ligand binding free energy calculations | Q35716425 | ||
| Accurate calculation of the absolute free energy of binding for drug molecules | Q36427764 | ||
| CHARMM-GUI Ligand Binder for Absolute Binding Free Energy Calculations and Its Application | Q36569443 | ||
| ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB. | Q36766916 | ||
| Efficient determination of protein-protein standard binding free energies from first principles | Q37257220 | ||
| D3R grand challenge 2015: Evaluation of protein-ligand pose and affinity predictions | Q39328873 | ||
| The SAMPL5 host-guest challenge: computing binding free energies and enthalpies from explicit solvent simulations by the attach-pull-release (APR) method | Q39379522 | ||
| Determination of alkali and halide monovalent ion parameters for use in explicitly solvated biomolecular simulations | Q41930764 | ||
| Overcoming dissipation in the calculation of standard binding free energies by ligand extraction | Q41972661 | ||
| A fast, open source implementation of adaptive biasing potentials uncovers a ligand design strategy for the chromatin regulator BRD4. | Q42380933 | ||
| Net charge changes in the calculation of relative ligand-binding free energies via classical atomistic molecular dynamics simulation | Q43013072 | ||
| P433 | issue | 7 | |
| P407 | language of work or name | English | Q1860 |
| P921 | main subject | ligand binding | Q61659151 |
| P304 | page(s) | 3260-3275 | |
| P577 | publication date | 2017-06-13 | |
| P1433 | published in | Journal of Chemical Theory and Computation | Q1768377 |
| P1476 | title | Attach-Pull-Release Calculations of Ligand Binding and Conformational Changes on the First BRD4 Bromodomain | |
| P478 | volume | 13 |
| Q125738545 | Best Practices for Alchemical Free Energy Calculations [Article v1.0] |
| Q89009711 | Bind3P: Optimization of a Water Model Based on Host-Guest Binding Data |
| Q55476262 | Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes via Nonequilibrium Candidate Monte Carlo. |
| Q90654126 | Binding Thermodynamics of Host-Guest Systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative |
| Q89083748 | Comparing alchemical and physical pathway methods for computing the absolute binding free energy of charged ligands |
| Q90448040 | DeltaDelta neural networks for lead optimization of small molecule potency |
| Q52653810 | Implicit ligand theory for relative binding free energies |
| Q45943917 | Modern drug design: the implication of using artificial neuronal networks and multiple molecular dynamic simulations. |
| Q41674692 | Statistical Analysis on the Performance of Molecular Mechanics Poisson-Boltzmann Surface Area versus Absolute Binding Free Energy Calculations: Bromodomains as a Case Study |
| Q47261847 | Using the fast fourier transform in binding free energy calculations |
Search more.