| scholarly article | Q13442814 |
| P8978 | DBLP publication ID | journals/jcamd/AnisimovZKYNC11 |
| P356 | DOI | 10.1007/S10822-011-9484-3 |
| P2888 | exact match | https://scigraph.springernature.com/pub.10.1007/s10822-011-9484-3 |
| P932 | PMC publication ID | 3400539 |
| P698 | PubMed publication ID | 22086652 |
| P5875 | ResearchGate publication ID | 51801844 |
| P50 | author | Amarnath Natarajan | Q42601053 |
| Claudio N. Cavasotto | Q54867248 | ||
| P2093 | author name string | Victor M Anisimov | |
| Arturas Ziemys | |||
| Smitha Kizhake | |||
| Ziyan Yuan | |||
| P2860 | cites work | BACH1, a novel helicase-like protein, interacts directly with BRCA1 and contributes to its DNA repair function | Q24291119 |
| The BRCT Domain Is a Phospho-Protein Binding Domain | Q24298428 | ||
| Abraxas and RAP80 form a BRCA1 protein complex required for the DNA damage response | Q24306765 | ||
| DNA damage-induced cell cycle checkpoint control requires CtIP, a phosphorylation-dependent binding partner of BRCA1 C-terminal domains | Q24306945 | ||
| Structural basis of BACH1 phosphopeptide recognition by BRCA1 tandem BRCT domains | Q24628641 | ||
| Structural evidence for direct interactions between the BRCT domains of human BRCA1 and a phospho-peptide from human ACC1 | Q24651980 | ||
| CHARMM: the biomolecular simulation program | Q24658108 | ||
| Comparison of simple potential functions for simulating liquid water | Q26778447 | ||
| Molecular dynamics-solvated interaction energy studies of protein-protein interactions: the MP1-p14 scaffolding complex | Q27650608 | ||
| Comparison of the structures and peptide binding specificities of the BRCT domains of MDC1 and BRCA1 | Q27659872 | ||
| Molecular basis of BACH1/FANCJ recognition by TopBP1 in DNA replication checkpoint control | Q27666163 | ||
| All-atom empirical potential for molecular modeling and dynamics studies of proteins | Q27860468 | ||
| VMD: visual molecular dynamics | Q27860554 | ||
| Scalable molecular dynamics with NAMD | Q27860718 | ||
| Comparison of multiple Amber force fields and development of improved protein backbone parameters | Q27861040 | ||
| BRCT Repeats As Phosphopeptide-Binding Modules Involved in Protein Targeting | Q28212263 | ||
| Structure of the BRCT repeats of BRCA1 bound to a BACH1 phosphopeptide: implications for signaling | Q28260142 | ||
| Structure and mechanism of BRCA1 BRCT domain recognition of phosphorylated BACH1 with implications for cancer | Q28260830 | ||
| R.E.DD.B.: a database for RESP and ESP atomic charges, and force field libraries | Q28755650 | ||
| COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient | Q29011962 | ||
| Structure of the BRCT Repeats of BRCA1 Bound to a BACH1 Phosphopeptide | Q29031393 | ||
| Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes | Q29397708 | ||
| A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations | Q29547632 | ||
| Solvated interaction energy (SIE) for scoring protein-ligand binding affinities. 1. Exploring the parameter space. | Q30359303 | ||
| AMBER force-field parameters for phosphorylated amino acids in different protonation states: phosphoserine, phosphothreonine, phosphotyrosine, and phosphohistidine | Q33225664 | ||
| Calculation of absolute protein-ligand binding free energy from computer simulations | Q33784404 | ||
| Revisiting free energy calculations: a theoretical connection to MM/PBSA and direct calculation of the association free energy | Q34184435 | ||
| Empirical force fields for biological macromolecules: overview and issues. | Q34334583 | ||
| Monte Carlo-minimization approach to the multiple-minima problem in protein folding | Q34347829 | ||
| Force fields for protein simulations | Q35590728 | ||
| Recent advances in the development and application of implicit solvent models in biomolecule simulations | Q35749514 | ||
| The role of BRCA1 in the cellular response to chemotherapy | Q35952250 | ||
| Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis | Q36083052 | ||
| Calculation of protein-ligand binding affinities. | Q36698596 | ||
| The role of quantum mechanics in structure-based drug design | Q36934805 | ||
| Protein flexibility and ligand recognition: challenges for molecular modeling | Q37799619 | ||
| Free energy via molecular simulation: applications to chemical and biomolecular systems | Q38648060 | ||
| Structural characterization of BRCT-tetrapeptide binding interactions. | Q39494743 | ||
| Phosphorylation of liver X receptor alpha selectively regulates target gene expression in macrophages | Q40016570 | ||
| CCDC98 is a BRCA1-BRCT domain-binding protein involved in the DNA damage response | Q40104298 | ||
| Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes | Q40271952 | ||
| Structural basis of phosphopeptide recognition by the BRCT domain of BRCA1. | Q40557832 | ||
| Importance of accurate charges in molecular docking: quantum mechanical/molecular mechanical (QM/MM) approach | Q41945251 | ||
| Calculation of absolute protein-ligand binding affinity using path and endpoint approaches | Q42132116 | ||
| Importance of dispersion and electron correlation in ab initio protein folding | Q42544759 | ||
| A combination of docking, QM/MM methods, and MD simulation for binding affinity estimation of metalloprotein ligands | Q42739068 | ||
| Structure-activity relationship studies to probe the phosphoprotein binding site on the carboxy terminal domains of the breast cancer susceptibility gene 1. | Q42761664 | ||
| Is quantum mechanics necessary for predicting binding free energy? | Q42979436 | ||
| Are free energy calculations useful in practice? A comparison with rapid scoring functions for the p38 MAP kinase protein system | Q43755648 | ||
| Quantum mechanical binding free energy calculation for phosphopeptide inhibitors of the Lck SH2 domain | Q44461966 | ||
| Optimized Radii for Poisson-Boltzmann Calculations with the AMBER Force Field | Q46225929 | ||
| Structural basis for cell cycle checkpoint control by the BRCA1-CtIP complex. | Q46651078 | ||
| Distinguish protein decoys by using a scoring function based on a new AMBER force field, short molecular dynamics simulations, and the generalized born solvent model | Q47715113 | ||
| BRCA1 protein products ... Functional motifs... | Q48062839 | ||
| Application of the PM6 method to modeling proteins. | Q50609943 | ||
| Hydration free energies using semiempirical quantum mechanical Hamiltonians and a continuum solvent model with multiple atomic-type parameters. | Q51568051 | ||
| Empirically corrected DFT and semi-empirical methods for non-bonding interactions. | Q51765560 | ||
| Peptide recognition by the T cell receptor: comparison of binding free energies from thermodynamic integration, Poisson-Boltzmann and linear interaction energy approximations. | Q51966474 | ||
| ES/IS: estimation of conformational free energy by combining dynamics simulations with explicit solvent with an implicit solvent continuum model. | Q52213861 | ||
| 23 Theoretical calculations of relative affinities of binding | Q52464273 | ||
| Assessing the role of polarization in docking. | Q53524934 | ||
| Optimization of parameters for semiempirical methods I. Method | Q56429661 | ||
| A semiempirical model for the two-center repulsion integrals in the NDDO approximation | Q57398280 | ||
| A Reliable Docking/Scoring Scheme Based on the Semiempirical Quantum Mechanical PM6-DH2 Method Accurately Covering Dispersion and H-Bonding: HIV-1 Protease with 22 Ligands | Q58176559 | ||
| Quantum Mechanical Dynamics of Charge Transfer in Ubiquitin in Aqueous Solution | Q62392849 | ||
| Scalaradial, a Dialdehyde-Containing Marine Metabolite That Causes an Unexpected Noncovalent PLA2 Inactivation | Q62392855 | ||
| Androgen Receptor Mutations Identified in Prostate Cancer and Androgen Insensitivity Syndrome Display Aberrant ART-27 Coactivator Function | Q62392860 | ||
| Protein/Ligand Binding Free Energies Calculated with Quantum Mechanics/Molecular Mechanics | Q63213858 | ||
| Theory and applications of the generalized Born solvation model in macromolecular simulations | Q77381573 | ||
| Semi-empirical molecular orbital methods including dispersion corrections for the accurate prediction of the full range of intermolecular interactions in biomolecules | Q80304950 | ||
| Thermodynamics of phosphopeptide tethering to BRCT: the structural minima for inhibitor design | Q80764882 | ||
| Calculation of protein-ligand interaction energies by a fragmentation approach combining high-level quantum chemistry with classical many-body effects | Q84258433 | ||
| P433 | issue | 11 | |
| P304 | page(s) | 1071-1084 | |
| P577 | publication date | 2011-11-16 | |
| P1433 | published in | Journal of Computer - Aided Molecular Design | Q15766522 |
| P1476 | title | Computational and experimental studies of the interaction between phospho-peptides and the C-terminal domain of BRCA1 | |
| P478 | volume | 25 |
| Q35752439 | Casitas B-Lineage Lymphoma RING Domain Inhibitors Protect Mice against High-Fat Diet-Induced Obesity and Insulin Resistance |
| Q28553736 | Characterization of Promiscuous Binding of Phosphor Ligands to Breast-Cancer-Gene 1 (BRCA1) C-Terminal (BRCT): Molecular Dynamics, Free Energy, Entropy and Inhibitor Design |
| Q38737287 | Estimation of kinetic and thermodynamic ligand-binding parameters using computational strategies |
| Q48063016 | Exploration of the binding affinities between ecdysone agonists and EcR/USP by docking and MM-PB/GBSA approaches. |
| Q94564341 | High-Throughput Docking Using Quantum Mechanical Scoring |
| Q35739794 | In Silico Generation of Peptides by Replica Exchange Monte Carlo: Docking-Based Optimization of Maltose-Binding-Protein Ligands. |
| Q55016340 | Quantum Chemical Approaches in Structure-Based Virtual Screening and Lead Optimization. |
| Q96834988 | SQM/COSMO Scoring Function: Reliable Quantum-Mechanical Tool for Sampling and Ranking in Structure-Based Drug Design |
| Q35224775 | Small molecule adenosine 5'-monophosphate activated protein kinase (AMPK) modulators and human diseases |
| Q37138573 | The FHA and BRCT domains recognize ADP-ribosylation during DNA damage response |
| Q38071703 | The application of quantum mechanics in structure-based drug design |
Search more.