Molecular flexibility in ab initio drug docking to DNA: binding-site and binding-mode transitions in all-atom Monte Carlo simulations
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Functional Specificity of a Hox Protein Mediated by the Recognition of Minor Groove StructureCSI-Tree: a regression tree approach for modeling binding properties of DNA-binding molecules based on cognate site identification (CSI) dataModelling substrate specificity and enantioselectivity for lipases and esterases by substrate-imprinted docking.Creating PWMs of transcription factors using 3D structure-based computation of protein-DNA free binding energies.Novel insights of structure-based modeling for RNA-targeted drug discovery.Birth and future of multiscale modeling for macromolecular systems (Nobel Lecture).Sanjeevini: a freely accessible web-server for target directed lead molecule discoveryMulti-spectroscopic and molecular modeling studies on the interaction of antihypertensive drug; methyldopa with calf thymus DNA.Atomistic account of structural and dynamical changes induced by small binders in the double helix of a short DNA.GBshape: a genome browser database for DNA shape annotations.Multi-spectroscopic and molecular modelling studies on the interaction of esculetin with calf thymus DNA.Targeting of DNA molecules, BSA/c-Met tyrosine kinase receptors and anti-proliferative activity of bis(terpyridine)copper(ii) complexes.Multiscale simulation of microbe structure and dynamics.Experimental and computational studies on the effects of valganciclovir as an antiviral drug on calf thymus DNA.Nuance in the double-helix and its role in protein-DNA recognition.Atomistic Monte Carlo simulation of lipid membranes.Computational docking simulations of a DNA-aptamer for argininamide and related ligands.Spectroscopic and molecular modeling based approaches to study on the binding behavior of DNA with a copper (II) complex.Water-soluble DNA minor groove binders as potential chemotherapeutic agents: synthesis, characterization, DNA binding and cleavage, antioxidation, cytotoxicity and HSA interactions.Carbohydrate linked organotin(IV) complexes as human topoisomerase Iα inhibitor and their antiproliferative effects against the human carcinoma cell line.Enantiomeric specificity of biologically significant Cu(II) and Zn(II) chromone complexes towards DNA.Conformations of p53 response elements in solution deduced using site-directed spin labeling and Monte Carlo sampling.Molecular docking of intercalators and groove-binders to nucleic acids using Autodock and Surflex.DNAshape: a method for the high-throughput prediction of DNA structural features on a genomic scale.Two New Mononuclear Copper(II)-Dipeptide Complexes of 2-(2'-Pyridyl)Benzoxazole: DNA Interaction, Antioxidation and in Vitro Cytotoxicity Studies.Ibuprofen causes photocleavage through ROS generation and intercalates with DNA: a combined biophysical and molecular docking approach.Binding affinity of pyrano[3, 2-f]quinoline and DNA: spectroscopic and docking approach.Synthesis, antitumor activity evaluation, and DNA-binding study of coumarin-based agents.How flexible are DNA constituents? The quantum-mechanical study.Multi-spectroscopic and molecular modelling approach to investigate the interaction of riboflavin with human serum albumin.Rational design and interaction studies of combilexins towards duplex DNA.Design, synthesis, MTT assay, DNA interaction studies of platinum(II) complexes.Influence of Amino Acid-Nucleobase Hybrid Ligand in Binding and Biological Activity of Co(II) and Zn(II) Complexes.Specifically horizontally tethered DNA probes on Au surfaces allow labelled and label-free DNA detection using SERS and electrochemically driven melting.An insight of spirooxindole-annulated thiopyran – DNA interaction: spectroscopic and docking approach of these biological materialsSpectroscopic, Electrochemical, andIn SilicoCharacterization of Complex Formed between 2-Ferrocenylbenzoic Acid and DNA
P2860
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P2860
Molecular flexibility in ab initio drug docking to DNA: binding-site and binding-mode transitions in all-atom Monte Carlo simulations
description
2005 nî lūn-bûn
@nan
2005 թուականի Դեկտեմբերին հրատարակուած գիտական յօդուած
@hyw
2005 թվականի դեկտեմբերին հրատարակված գիտական հոդված
@hy
2005年の論文
@ja
2005年論文
@yue
2005年論文
@zh-hant
2005年論文
@zh-hk
2005年論文
@zh-mo
2005年論文
@zh-tw
2005年论文
@wuu
name
Molecular flexibility in ab in ...... l-atom Monte Carlo simulations
@ast
Molecular flexibility in ab in ...... l-atom Monte Carlo simulations
@en
Molecular flexibility in ab in ...... l-atom Monte Carlo simulations
@nl
type
label
Molecular flexibility in ab in ...... l-atom Monte Carlo simulations
@ast
Molecular flexibility in ab in ...... l-atom Monte Carlo simulations
@en
Molecular flexibility in ab in ...... l-atom Monte Carlo simulations
@nl
prefLabel
Molecular flexibility in ab in ...... l-atom Monte Carlo simulations
@ast
Molecular flexibility in ab in ...... l-atom Monte Carlo simulations
@en
Molecular flexibility in ab in ...... l-atom Monte Carlo simulations
@nl
P2093
P2860
P356
P1476
Molecular flexibility in ab in ...... l-atom Monte Carlo simulations
@en
P2093
Heinz Sklenar
Itai Bloch
Zippora Shakked
P2860
P304
P356
10.1093/NAR/GKI1008
P407
P577
2005-12-13T00:00:00Z