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Ab initio study of structural, tautomeric, pairing and electronic properties of seleno-derivatives of thymine. (2009).at <http://pubs.acs.org/doi/abs/10.1021/jp9057077>
Ab initio study of the structural, tautomeric, pairing, and electronic properties of seleno-derivatives of thymine. (2009).at <http://pubs.acs.org/doi/abs/10.1021/jp9057077>
Application of Drug-Perturbed Essential Dynamics/Molecular Dynamics (ED/MD) to Virtual Screening and Rational Drug Design. J. Chem. Theory Comput. (2012).
Approaching elastic network models to atomistic molecular dynamics. (2010).at <http://pubs.acs.org/doi/abs/10.1021/ct100208e>
Are the RNA(A·U) hydrogen bonds stronger than the DNA(A·T) ones?. (2005).at <http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?db=pubmed&cmd=Retrieve&dopt=AbstractPlus&list_uids=15977281&query_hl=2&itool=pubmed_DocSum>
Aromaticity induced changes in the electronic properties of size-expanded DNA bases. The case of xC. (2006).
Binding affinities of oligonucleotides and PNAs containing phenoxazine and G-clamp cytosine analogs are unusually sequence-dependent. (2007).at <http://www.ncbi.nlm.nih.gov/pubmed/17915883>
The catalytic site structural gate of adenosine deaminase allosterically modulates ligand binding to adenosine receptors. FASEB journal : official publication of the Federation of American Societies for Experimental Biology (2012).doi:10.1096/fj.12-212621
Challenges in molecular dynamics of macromolecules. (2010).at <http://cwp.embo.org/pc10-24/speakers.html>
Characterization of compensates mutations in terms of structural and physico-chemical properties. (2006).
Characterization of the impact of alternative splicing on protein dynamics: the cases of glutathione S-transferase and ectodysplasin-A isoforms. Proteins 80, 2235-49 (2012).
Coarse-grained representation of protein flexibility. Foundations, successes, and shortcomings. Advances in protein chemistry and structural biology 85, 183-215 (2011).
COCO: A simple tool to enrich the representation of conformational variability in NMR structures. (2009).at <http://www.ncbi.nlm.nih.gov/pubmed/18831040>
Comparison of molecular dynamics and superfamily spaces of protein domain deformation. (2009).at <http://www.biomedcentral.com/1472-6807/9/6>
Computational challenges in Life Sciences. (2010).at <http://www.prace-project.eu/events/documents/prace-ssc-workshop-program/>
Conformationally rigid nucleoside probes help understand the role of sugar pucker and nucleobase orientation in the thrombin-binding aptamer. (2009).at <http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2761269/?tool=pubmed>
Datamining in cancer genome projects. Why a supercomputer center is needed. (2010).at <http://www.sc.ehu.es/ccwbayes/SymposiumBIIE/>
Deciphering the deformation modes associated with function retention and specialization in members of the Ras Superfamily. (2010).at <http://www.cell.com/structure/abstract/S0969-2126(10)00033-X>
Defining the nature of thermal intermediate in 3 state folding proteins: apoflavodoxin, a study case. PLoS computational biology 8, e1002647 (2012).
Derivation of distributed models of atomic polarizability for molecular simulations. (2007).at <http://pubs.acs.org/doi/abs/10.1021/ct7001122>
Design, Synthesis and Pharmacological Evaluation of Dual Binding Site Acetylcholinesterase Inhibitors: New Disease Modifying Agents for Alzheimer?s Disease. (2005).at <http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?db=pubmed&cmd=Retrieve&dopt=AbstractPlus&list_uids=16279781&query_hl=1&itool=pubmed_DocSum>
Determining promoter location based on DNA structure first-principles calculations. (2007).at <http://genomebiology.com/2007/8/12/R263/>
Differential stability of 2′F-ANA?RNA and ANA?RNA hybrid duplexes: roles of structure, pseudohydrogen bonding, hydration, ion uptake and flexibility. (2009).at <http://nar.oxfordjournals.org/content/38/7/2498.abstract>
Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model. (2006).at <http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?db=pubmed&cmd=Retrieve&dopt=AbstractPlus&list_uids=16917857&query_hl=2&itool=pubmed_DocSum>
Dissection of the recognition properties of p38 MAP Kinase. Determination of the binding mode of a new pyridinyl-heterocycle inhibitor family. (2007).at <http://www.ncbi.nlm.nih.gov/pubmed/17228870>
DNA from atoms to genomics. (2009).
DNAlive: A tool for the physical analysis of DNA at the genomic scale. (2008).at <http://bioinformatics.oxfordjournals.org/content/24/15/1731.full>
Donepezil-Tacrine hybrid related derivatives as new dual binding site inhibitors of AchE. (2005).at <http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?db=pubmed&cmd=Retrieve&dopt=AbstractPlus&list_uids=16230018&query_hl=2&itool=pubmed_DocSum>
The dynamic view of proteins: Comment on "Comparing proteins to their internal dynamics: Exploring structure-function relationships beyond static structural alignments". Physics of life reviews (2012).doi:10.1016/j.plrev.2012.10.010
Effects of local electric fields on the redox free energy of single stranded DNA. Chemical communications (Cambridge, England) 47, 2646-8 (2011).
Efficient relaxation of protein-protein interfaces by discrete molecular dynamics simulations. Journal of Chemical Theory and Computation 9, 1222–1229 (2013).
The EMBRACE web service collection. (2010).at <http://nar.oxfordjournals.org/content/38/suppl_2/W683.abstract>
Entering molecular dynamics in the biological time scale. Microsecond simulation of DNA. (2007).at <http://pubs.acs.org/doi/abs/10.1021/ja0753546>
Epigenomic analysis detects widespread gene-body DNA hypomethylation in chronic lymphocytic leukemia. Nature genetics 44, 1236-42 (2012).