scholarly article | Q13442814 |
P2093 | author name string | McCammon JA | |
Carlson HA | |||
P433 | issue | 2 | |
P921 | main subject | computational biology | Q177005 |
protein design | Q410814 | ||
P304 | page(s) | 213-218 | |
P577 | publication date | 2000-02-01 | |
P13046 | publication type of scholarly work | review article | Q7318358 |
P1433 | published in | Molecular Pharmacology | Q1943386 |
P1476 | title | Accommodating protein flexibility in computational drug design | |
P478 | volume | 57 |
Q41808100 | A computational study of the protein-ligand interactions in CDK2 inhibitors: using quantum mechanics/molecular mechanics interaction energy as a predictor of the biological activity. |
Q51308109 | A computationally identified compound antagonizes excess FGF-23 signaling in renal tubules and a mouse model of hypophosphatemia |
Q40496890 | A flexible docking scheme to explore the binding selectivity of PDZ domains |
Q35125370 | A novel inhibitor of Plasmodium falciparum spermidine synthase: a twist in the tail |
Q42181291 | A quantum mechanic/molecular mechanic study of the wild-type and N155S mutant HIV-1 integrase complexed with diketo acid. |
Q34937524 | A review of protein-small molecule docking methods |
Q39559160 | AFM study of hydrophilicity on acetaminophen crystals |
Q34402706 | ALiBERO: Evolving a Team of Complementary Pocket Conformations Rather than a Single Leader |
Q34377911 | Advances and Challenges in Protein-Ligand Docking |
Q36390162 | An in silico high-throughput screen identifies potential selective inhibitors for the non-receptor tyrosine kinase Pyk2. |
Q28740837 | Approximating Protein Flexibility through Dynamic Pharmacophore Models: Application to Fatty Acid Amide Hydrolase (FAAH) |
Q41043727 | BP-Dock: a flexible docking scheme for exploring protein-ligand interactions based on unbound structures |
Q36569443 | CHARMM-GUI Ligand Binder for Absolute Binding Free Energy Calculations and Its Application |
Q33784404 | Calculation of absolute protein-ligand binding free energy from computer simulations |
Q36554718 | Choosing the Optimal Rigid Receptor for Docking and Scoring in the CSAR 2013/2014 Experiment |
Q33532330 | Comparison of current docking tools for the simulation of inhibitor binding by the transmembrane domain of the sarco/endoplasmic reticulum calcium ATPase |
Q26777448 | Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitors |
Q42694170 | Computational methods for identifying a layered allosteric regulatory mechanism for ALS‐causing mutations of Cu‐Zn superoxide dismutase 1 |
Q34519388 | Computer-aided drug-discovery techniques that account for receptor flexibility |
Q40880715 | Conformational transition paths harbor structures useful for aiding drug discovery and understanding enzymatic mechanisms in protein kinases |
Q34440071 | Consensus Induced Fit Docking (cIFD): methodology, validation, and application to the discovery of novel Crm1 inhibitors |
Q41382543 | Consistent improvement of cross-docking results using binding site ensembles generated with elastic network normal modes |
Q35327766 | Curariform antagonists bind in different orientations to acetylcholine-binding protein |
Q38305525 | Deciphering common failures in molecular docking of ligand-protein complexes. |
Q58360607 | Discovering New Classes of Brugia malayi Asparaginyl-tRNA Synthetase Inhibitors and Relating Specificity to Conformational Change |
Q33289718 | Discovery of antiandrogen activity of nonsteroidal scaffolds of marketed drugs |
Q36637019 | Drug design from the cryptic inhibitor envelope |
Q24633124 | Druggability Assessment of Allosteric Proteins by Dynamics Simulations in the Presence of Probe Molecules |
Q47146818 | Dynamic changes in binding interaction networks of sex steroids establish their non-classical effects |
Q35246265 | Dynamics of thermodynamically stable, kinetically trapped, and inhibitor-bound states of pepsin |
Q41020492 | Effect of Biomolecular Conformation on Docking Simulation: A Case Study on a Potent HIV-1 Protease Inhibitor. |
Q34173532 | Effect of the explicit flexibility of the InhA enzyme from Mycobacterium tuberculosis in molecular docking simulations |
Q36803981 | Effects of histidine protonation and rotameric states on virtual screening of M. tuberculosis RmlC. |
Q42320200 | Enhancing Virtual Screening Performance of Protein Kinases with Molecular Dynamics Simulations |
Q41856020 | Exploiting conformational dynamics in drug discovery: design of C-terminal inhibitors of Hsp90 with improved activities |
Q35969861 | Exploring Polypharmacology in Drug Discovery and Repurposing Using the CANDO Platform. |
Q54343146 | Exploring the structural and functional impact of the ALK F1174L mutation using bioinformatics approach |
Q38754277 | Flexible CDOCKER: Development and application of a pseudo-explicit structure-based docking method within CHARMM |
Q43153980 | Four-dimensional docking: a fast and accurate account of discrete receptor flexibility in ligand docking |
Q34153589 | From laptop to benchtop to bedside: structure-based drug design on protein targets. |
Q24545785 | Gaussian-weighted RMSD superposition of proteins: a structural comparison for flexible proteins and predicted protein structures |
Q34651393 | Homology modeling of opioid receptor-ligand complexes using experimental constraints |
Q37459758 | Identification and validation of human DNA ligase inhibitors using computer-aided drug design |
Q24656051 | Identification of xenoestrogens in food additives by an integrated in silico and in vitro approach |
Q30413844 | In silico analysis of drug-resistant mutant of neuraminidase (N294S) against oseltamivir |
Q34054370 | Mapping the druggable allosteric space of G-protein coupled receptors: a fragment-based molecular dynamics approach |
Q36001147 | Measuring the Elasticity of Poly-l-Proline Helices with Terahertz Spectroscopy. |
Q30409794 | Minimal ensembles of side chain conformers for modeling protein-protein interactions |
Q40454703 | Mining protein dynamics from sets of crystal structures using "consensus structures". |
Q41886449 | Modulation of catalytic function by differential plasticity of the active site: case study of Trypanosoma cruzi trans-sialidase and Trypanosoma rangeli sialidase |
Q46427243 | Molecular dynamic simulations analysis of ritonavir and lopinavir as SARS-CoV 3CL(pro) inhibitors |
Q46642485 | Molecular dynamics simulations of ligand-induced backbone conformational changes in the binding site of the periplasmic lysine-, arginine-, ornithine-binding protein. |
Q36472758 | Molecular dynamics: survey of methods for simulating the activity of proteins |
Q35733861 | Molecular recognition in the case of flexible targets |
Q31034789 | Multiple diverse ligands binding at a single protein site: a matter of pre-existing populations |
Q33718901 | Normal mode analysis of biomolecular structures: functional mechanisms of membrane proteins |
Q27317333 | Novel allosteric sites on Ras for lead generation |
Q33586097 | Optimal identification of semi-rigid domains in macromolecules from molecular dynamics simulation |
Q34668264 | Polyphony: superposition independent methods for ensemble-based drug discovery |
Q41824624 | Potentials of mean force for the interaction of blocked alanine dipeptide molecules in water and gas phase from MD simulations |
Q35624629 | Predicting flexible loop regions that interact with ligands: the challenge of accurate scoring |
Q28191975 | Prediction of potential toxicity and side effect protein targets of a small molecule by a ligand–protein inverse docking approach |
Q39717861 | Prediction of residues involved in inhibitor specificity in the dihydrofolate reductase family |
Q36470957 | Protein flexibility in virtual screening: the BACE-1 case study |
Q33659311 | Rapid flexible docking using a stochastic rotamer library of ligands |
Q35586644 | Reduction of false positives in structure-based virtual screening when receptor plasticity is considered. |
Q37085389 | Reversible pH-controlled DNA-binding peptide nanotweezers: an in-silico study. |
Q30333072 | Sensitivity of molecular docking to induced fit effects in influenza virus neuraminidase. |
Q36677835 | Structural Basis of Resistance to Anti-Cytochrome bc<sub>1</sub> Complex Inhibitors: Implication for Drug Improvement |
Q30423438 | Structural and dynamic determinants of protein-peptide recognition |
Q33605661 | Structure-based discovery of antibacterial drugs |
Q30330267 | Structure-based ligand design for flexible proteins: application of new F-DycoBlock. |
Q36631467 | Studying the roles of W86, E202, and Y337 in binding of acetylcholine to acetylcholinesterase using a combined molecular dynamics and multiple docking approach |
Q28478200 | Systematic exploitation of multiple receptor conformations for virtual ligand screening |
Q34130507 | T-Analyst: a program for efficient analysis of protein conformational changes by torsion angles |
Q27643551 | The MUMO (minimal under-restraining minimal over-restraining) method for the determination of native state ensembles of proteins |
Q33376019 | Toward a molecular understanding of the interaction of dual specificity phosphatases with substrates: insights from structure-based modeling and high throughput screening |
Q33247681 | Virtual ligand screening: strategies, perspectives and limitations |
Search more.