scholarly article | Q13442814 |
P50 | author | Ye Mei | Q50980178 |
John Z. H. Zhang | Q68686424 | ||
P2093 | author name string | Emilia L Wu | |
KeLi Han | |||
P2860 | cites work | Molecular cloning of a functional thrombin receptor reveals a novel proteolytic mechanism of receptor activation | Q24337851 |
Design and synthesis of potent and selective macrocyclic thrombin inhibitors | Q27641704 | ||
The refined 1.9 A crystal structure of human alpha-thrombin: interaction with D-Phe-Pro-Arg chloromethylketone and significance of the Tyr-Pro-Pro-Trp insertion segment | Q27700069 | ||
Design and Synthesis of a Series of Potent and Orally Bioavailable Noncovalent Thrombin Inhibitors That Utilize Nonbasic Groups in the P1 Position | Q27765106 | ||
The coagulation cascade: initiation, maintenance, and regulation | Q28610148 | ||
Insights into protein-protein binding by binding free energy calculation and free energy decomposition for the Ras-Raf and Ras-RalGDS complexes. | Q30333153 | ||
Thrombin structure and function: why thrombin is the primary target for antithrombotics | Q36923198 | ||
Free energy via molecular simulation: applications to chemical and biomolecular systems | Q38648060 | ||
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 | ||
Statistical molecular design, parallel synthesis, and biological evaluation of a library of thrombin inhibitors | Q43755650 | ||
Synthesis of novel thrombin inhibitors. Use of ring-closing metathesis reactions for synthesis of P2 cyclopentene- and cyclohexenedicarboxylic acid derivatives | Q44368096 | ||
Synthesis and SAR of thrombin inhibitors incorporating a novel 4-amino-morpholinone sscaffold: analysis of X-ray crystal structure of enzyme inhibitor complex | Q44572289 | ||
Discovery and evaluation of potent P1 aryl heterocycle-based thrombin inhibitors | Q44910563 | ||
Quantum mechanical map for protein-ligand binding with application to beta-trypsin/benzamidine complex | Q44988987 | ||
Converging free energy estimates: MM-PB(GB)SA studies on the protein-protein complex Ras-Raf. | Q45952403 | ||
In-depth study of tripeptide-based alpha-ketoheterocycles as inhibitors of thrombin. Effective utilization of the S1' subsite and its implications to structure-based drug design | Q46383079 | ||
Quantum study of mutational effect in binding of efavirenz to HIV-1 RT. | Q46403165 | ||
Quantum computational analysis for drug resistance of HIV-1 reverse transcriptase to nevirapine through point mutations | Q46661986 | ||
New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation of Streptavidin-Biotin Interaction Energy | Q47687041 | ||
A new quantum method for electrostatic solvation energy of protein | Q51134805 | ||
Beyond the benzene dimer: an investigation of the additivity of pi-pi interactions | Q51937909 | ||
Estimation of binding affinities for selective thrombin inhibitors via Monte Carlo simulations | Q52065973 | ||
Thrombin-induced chemotaxis and aggregation of neutrophils | Q69593060 | ||
Functionality map analysis of the active site cleft of human thrombin | Q71483760 | ||
Design of highly potent noncovalent thrombin inhibitors that utilize a novel lipophilic binding pocket in the thrombin active site | Q73183249 | ||
Binding affinities for sulfonamide inhibitors with human thrombin using Monte Carlo simulations with a linear response method | Q73346494 | ||
Thrombotic Complications of Antithrombotic Therapy: A Paradox with Implications for Clinical Practice | Q73907400 | ||
Continuum solvent studies of the stability of RNA hairpin loops and helices | Q74532607 | ||
Three-dimensional quantitative structure-activity relationship analyses using comparative molecular field analysis and comparative molecular similarity indices analysis to elucidate selectivity differences of inhibitors binding to trypsin, thrombin, | Q78162558 | ||
Fractionation of peptide with disulfide bond for quantum mechanical calculation of interaction energy with molecules | Q80368392 | ||
Correlation of binding affinities with non-bonded interaction energies of thrombin-inhibitor complexes | Q80427060 | ||
Evaluating the molecular mechanics poisson-boltzmann surface area free energy method using a congeneric series of ligands to p38 MAP kinase | Q81514871 | ||
P433 | issue | 12 | |
P407 | language of work or name | English | Q1860 |
P304 | page(s) | 4244-4253 | |
P577 | publication date | 2007-03-23 | |
P1433 | published in | Biophysical Journal | Q2032955 |
P1476 | title | Quantum and molecular dynamics study for binding of macrocyclic inhibitors to human alpha-thrombin | |
P478 | volume | 92 |
Q41010244 | A quantum biochemistry investigation of willardiine partial agonism in AMPA receptors. |
Q47400790 | A theoretical insight into selectivity of inhibitors toward two domains of bromodomain-containing protein 4 using molecular dynamics simulations. |
Q47629500 | Computational revelation of binding mechanisms of inhibitors to endocellular protein tyrosine phosphatase 1B using molecular dynamics simulations |
Q39960733 | Insights into drug resistance of mutations D30N and I50V to HIV-1 protease inhibitor TMC-114: free energy calculation and molecular dynamic simulation |
Q35783809 | Interaction of I50V Mutant and I50L/A71V Double Mutant HIV-Protease with Inhibitor TMC114 (Darunavir): Molecular Dynamics Simulation and Binding Free Energy Studies |
Q58710194 | Molecular Dynamics Exploration of Selectivity of Dual Inhibitors 5M7, 65X, and 65Z toward Fatty Acid Binding Proteins 4 and 5 |
Q51477064 | Predicting bioactive conformations and binding modes of macrocycles |
Q38028650 | Quantum mechanical effect in protein–ligand interaction |
Q48359993 | Zinc ion-induced conformational changes in new Delphi metallo-β-lactamase 1 probed by molecular dynamics simulations and umbrella sampling. |
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