scholarly article | Q13442814 |
P356 | DOI | 10.1111/CBDD.12877 |
P698 | PubMed publication ID | 27696674 |
P2093 | author name string | Jianzhong Chen | |
P2860 | cites work | Mechanism of suppression of the Raf/MEK/extracellular signal-regulated kinase pathway by the raf kinase inhibitor protein | Q24554247 |
The T790M mutation in EGFR kinase causes drug resistance by increasing the affinity for ATP | Q24649549 | ||
Comparison of simple potential functions for simulating liquid water | Q26778447 | ||
Targeting Bcr–Abl by combining allosteric with ATP-binding-site inhibitors | Q27658951 | ||
Phosphorylation of DCC by ERK2 is facilitated by direct docking of the receptor P1 domain to the kinase | Q27665837 | ||
Structure-Guided Design of Highly Selective and Potent Covalent Inhibitors of ERK1/2 | Q27700851 | ||
Ligand efficient tetrahydro-pyrazolopyridines as inhibitors of ERK2 kinase | Q27701470 | ||
Combining 'dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography | Q27701755 | ||
Identification of allosteric ERK2 inhibitors through in silico biased screening and competitive binding assay | Q27703504 | ||
Dissecting Therapeutic Resistance to ERK Inhibition | Q27703760 | ||
VMD: visual molecular dynamics | Q27860554 | ||
Gene duplications in the structural evolution of chymotrypsin | Q28239251 | ||
Factors underlying sensitivity of cancers to small-molecule kinase inhibitors | Q28252845 | ||
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes | Q29397708 | ||
Development and testing of a general amber force field | Q29547642 | ||
An ATP-competitive mammalian target of rapamycin inhibitor reveals rapamycin-resistant functions of mTORC1 | Q29614563 | ||
Ligand selectivity of estrogen receptors by a molecular dynamics study | Q45363780 | ||
How calcium inhibits the magnesium-dependent kinase gsk3β: a molecular simulation study | Q45395599 | ||
Effect of mutation K85R on GSK-3beta: Molecular dynamics simulation | Q46292243 | ||
Calculations of Solvation Free Energy through Energy Reweighting from Molecular Mechanics to Quantum Mechanics | Q46595732 | ||
Dynamic mechanism for the autophosphorylation of CheA histidine kinase: molecular dynamics simulations | Q46653737 | ||
Insight into Crizotinib Resistance Mechanisms Caused by Three Mutations in ALK Tyrosine Kinase using Free Energy Calculation Approaches | Q47763550 | ||
Molecular dynamics simulation studies of GSK-3β ATP competitive inhibitors: understanding the factors contributing to selectivity | Q50877322 | ||
Characterizing the Free-Energy Landscape of MDM2 Protein-Ligand Interactions by Steered Molecular Dynamics Simulations | Q50905703 | ||
Mechanism of Mcl-1 Conformational Regulation Upon Small Molecule Binding Revealed by Molecular Dynamic Simulation | Q50917970 | ||
A comparative study of trypsin specificity based on QM/MM molecular dynamics simulation and QM/MM GBSA calculation | Q50984882 | ||
Collective motions in proteins: A covariance analysis of atomic fluctuations in molecular dynamics and normal mode simulations | Q52465150 | ||
Quasi-harmonic method for studying very low frequency modes in proteins | Q52693180 | ||
Conformational selection or induced fit for Brinker and DNA recognition | Q52712302 | ||
Direct evidence that oncogenic tyrosine kinases and cyclic AMP-dependent protein kinase have homologous ATP-binding sites | Q53551132 | ||
Exploring transition pathway and free-energy profile of large-scale protein conformational change by combining normal mode analysis and umbrella sampling molecular dynamics | Q54422364 | ||
Molecular Modeling and Molecular Dynamics Simulation Studies of the GSK3β/ATP/Substrate Complex: Understanding the Unique P+4 Primed Phosphorylation Specificity for GSK3β Substrates | Q54596374 | ||
Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems | Q56750591 | ||
Protein kinases--the major drug targets of the twenty-first century? | Q29615339 | ||
Very fast empirical prediction and rationalization of protein pKa values | Q29619767 | ||
Insights into protein-protein binding by binding free energy calculation and free energy decomposition for the Ras-Raf and Ras-RalGDS complexes. | Q30333153 | ||
A Python tool to set up relative free energy calculations in GROMACS. | Q30355593 | ||
PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data | Q31026348 | ||
Determination of the structure form of the fourth ligand of zinc in Acutolysin A using combined quantum mechanical and molecular mechanical simulation | Q33670085 | ||
Computational study of protein specificity: The molecular basis of HIV-1 protease drug resistance | Q33952774 | ||
The structural basis of ATP as an allosteric modulator | Q34165655 | ||
Caffeic acid directly targets ERK1/2 to attenuate solar UV-induced skin carcinogenesis. | Q34289302 | ||
Replacement of lysine residue 1030 in the putative ATP-binding region of the insulin receptor abolishes insulin- and antibody-stimulated glucose uptake and receptor kinase activity | Q34592344 | ||
p38 MAP kinases: key signalling molecules as therapeutic targets for inflammatory diseases | Q35209995 | ||
ATP-binding site of adenylate kinase: mechanistic implications of its homology with ras-encoded p21, F1-ATPase, and other nucleotide-binding proteins | Q35590050 | ||
Altered creatine kinase adenosine triphosphate kinetics in failing hypertrophied human myocardium | Q35659510 | ||
Magnesium-cationic dummy atom molecules enhance representation of DNA polymerase beta in molecular dynamics simulations: improved accuracy in studies of structural features and mutational effects | Q35768246 | ||
Revealing the binding modes and the unbinding of 14-3-3σ proteins and inhibitors by computational methods | Q36280363 | ||
Probing Origin of Binding Difference of inhibitors to MDM2 and MDMX by Polarizable Molecular Dynamics Simulation and QM/MM-GBSA Calculation | Q36329555 | ||
Accurate calculation of the absolute free energy of binding for drug molecules | Q36427764 | ||
Structure of extracellular signal-regulated kinase 2 in complex with ATP and ADP. | Q36433601 | ||
Molecular dynamics simulations of hemoglobin A in different states and bound to DPG: effector-linked perturbation of tertiary conformations and HbA concerted dynamics | Q36494755 | ||
ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB. | Q36766916 | ||
Peripheral analgesic blockade of hypernociception: activation of arginine/NO/cGMP/protein kinase G/ATP-sensitive K+ channel pathway | Q37074756 | ||
Targeting innate immunity protein kinase signalling in inflammation | Q37502685 | ||
Harnessing allostery: a novel approach to drug discovery | Q38211688 | ||
Ras Conformational Ensembles, Allostery, and Signaling | Q38713128 | ||
A unique inhibitor binding site in ERK1/2 is associated with slow binding kinetics. | Q38959137 | ||
Sustained EKR inhibition by EGFR targeting therapies is a predictive factor for synergistic cytotoxicity with PDT as neoadjuvant therapy | Q39152306 | ||
AZD6244 (ARRY-142886), a potent inhibitor of mitogen-activated protein kinase/extracellular signal-regulated kinase kinase 1/2 kinases: mechanism of action in vivo, pharmacokinetic/pharmacodynamic relationship, and potential for combination in precl | Q40093939 | ||
Polo-like kinase 1-mediated phosphorylation of the GTP-binding protein Ran is important for bipolar spindle formation | Q40240036 | ||
Automated Fragmentation QM/MM Calculation of Amide Proton Chemical Shifts in Proteins with Explicit Solvent Model | Q40304247 | ||
Mechanically induced titin kinase activation studied by force-probe molecular dynamics simulations | Q40317260 | ||
A Comparative Insight into Amprenavir Resistance of Mutations V32I, G48V, I50V, I54V, and I84V in HIV-1 Protease Based on Thermodynamic Integration and MM-PBSA Methods | Q41442805 | ||
The Mechanism of ATP-Dependent Allosteric Protection of Akt Kinase Phosphorylation | Q42152316 | ||
Molecular dynamics of apo-adenylate kinase: a principal component analysis | Q42689505 | ||
Mechanism of influence of phosphorylation on serine 124 on a decrease of catalytic activity of human thymidylate synthase | Q42780056 | ||
Flexibility of Catalytic Zinc Coordination in Thermolysin and HDAC8: A Born-Oppenheimer ab initio QM/MM Molecular Dynamics Study | Q42928517 | ||
AZD8055 is a potent, selective, and orally bioavailable ATP-competitive mammalian target of rapamycin kinase inhibitor with in vitro and in vivo antitumor activity | Q43211411 | ||
Kinase selectivity potential for inhibitors targeting the ATP binding site: a network analysis | Q43234873 | ||
Use of MM-PBSA in reproducing the binding free energies to HIV-1 RT of TIBO derivatives and predicting the binding mode to HIV-1 RT of efavirenz by docking and MM-PBSA. | Q43678172 | ||
Development of polyphosphate parameters for use with the AMBER force field. | Q44449257 | ||
ADMET evaluation in drug discovery. 13. Development of in silico prediction models for P-glycoprotein substrates | Q44466600 | ||
P4510 | describes a project that uses | molecular dynamics simulation | Q901663 |
P433 | issue | 4 | |
P304 | page(s) | 548-558 | |
P577 | publication date | 2016-10-03 | |
P1433 | published in | Chemical Biology and Drug Design | Q15749458 |
P1476 | title | Clarifying binding difference of ATP and ADP to extracellular signal-regulated kinase 2 by using molecular dynamics simulations | |
P478 | volume | 89 |
Q47400790 | A theoretical insight into selectivity of inhibitors toward two domains of bromodomain-containing protein 4 using molecular dynamics simulations. |
Q50130090 | Mutation L1196M-induced conformational changes and the drug resistant mechanism of anaplastic lymphoma kinase studied by free energy perturbation and umbrella sampling |
Q47713335 | Recent Developments and Applications of the MMPBSA Method |
Search more.