Development of new indices to evaluate protein–protein interfaces: Assembling space volume, assembling space distance, and global shape descriptor Fulltext Access 6 Pages 2009
Solvolysis of chemical warfare agent VX is more efficient with hydroxylamine anion: A computational study Fulltext Access 6 Pages 2009
Evaluation of hierarchical structured representations for QSPR studies of small molecules and polymers by recursive neural networks Fulltext Access 6 Pages 2009
A simple and efficient approximation of a Bézier piece by its cutdown polygon Fulltext Access 6 Pages 2009
Convexity preservation of the interpolating four-point C2 ternary stationary subdivision scheme Fulltext Access 6 Pages 2009
Coulomb energies of protein–protein complexes with monopole-free charge distributions Fulltext Access 6 Pages 2009
Efficient triangle–triangle intersection test for OBB-based collision detection Fulltext Access 6 Pages 2009
Molecular docking of a series of peptidomimetics in the trypanothione binding site of T. cruzi Trypanothione Reductase Fulltext Access 6 Pages 2009
An IFS-based method for modelling horns, seashells and other natural forms Fulltext Access 6 Pages 2009
Computing the minimum distance between a point and a clamped B-spline surface Fulltext Access 6 Pages 2009
BioVEC: A program for Biomolecule Visualization with Ellipsoidal Coarse-graining Fulltext Access 6 Pages 2009
Effect of aqueous environment in chemical reactivity of monolignols. A New Fukui Function Study Fulltext Access 6 Pages 2009
Toolpath planning algorithm for the ablation process using energy sources Fulltext Access 6 Pages 2009
In vivo measurement of human brain elasticity using a light aspiration device Fulltext Access 6 Pages 2009
Bridging the gap between molecular descriptors and mechanism: Cases studies by molecular dynamics simulations Fulltext Access 7 Pages 2009
Molecular modeling of human cytochrome P450 2W1 and its interactions with substrates Fulltext Access 7 Pages 2009
Determination of local effects for chloroaluminate ionic liquids on Diels–Alder reactions Fulltext Access 7 Pages 2009
Theoretical study on the trans–cis isomerization and initial decomposition of energetic azofurazan and azoxyfurazan Fulltext Access 7 Pages 2009
InCa-SiteFinder: A method for structure-based prediction of inositol and carbohydrate binding sites on proteins Fulltext Access 7 Pages 2009
Molecular modeling of the heterodimer of human CFTR’s nucleotide-binding domains using a protein–protein docking approach Fulltext Access 7 Pages 2009
Design and QSAR study of analogs of γ-tocotrienol with enhanced antiproliferative activity against human breast cancer cells Fulltext Access 7 Pages 2009
Three-dimensional representations of photo-induced electron transfer rates in pyrene-(CH2)n-N,N′-dimethylaniline systems obtained by three electron transfer theories Fulltext Access 7 Pages 2009
Computational modeling analyses of RNA secondary structures and phylogenetic inference of evolutionary conserved 5S rRNA in the prokaryotes Fulltext Access 7 Pages 2009
Computational analysis of R and S isoforms of 12-Lipoxygenases: Homology modeling and docking studies Fulltext Access 7 Pages 2009
Non-linear iterated function systems and the creation of fractal patterns over regular polygons Fulltext Access 7 Pages 2009
A spatial warping method for freeform modeling based on a level-set method Fulltext Access 7 Pages 2009
Position of helical kinks in membrane protein crystal structures and the accuracy of computational prediction Fulltext Access 7 Pages 2009
Computed NMR shielding increments over unsaturated five-membered ring heterocyclic compounds as a measure of aromaticity Fulltext Access 7 Pages 2009
Hexahedral mesh development of free-formed geometry: The human femur exemplified Fulltext Access 7 Pages 2009
Prediction of hepatic microsomal intrinsic clearance and human clearance values for drugs Fulltext Access 8 Pages 2009
Molecular modeling of tricyclic compounds with anilino substituents and their intercalation complexes with DNA sequences Fulltext Access 8 Pages 2009
Computational analysis of the myocardial structure: Adaptation of cardiac myofiber orientations through deformation Fulltext Access 8 Pages 2009
Strain measurement in the left ventricle during systole with deformable image registration Fulltext Access 8 Pages 2009
Effects of biventricular pacing and scar size in a computational model of the failing heart with left bundle branch block Fulltext Access 8 Pages 2009
Molecular modeling study on the effect of residues distant from the nucleotide-binding portion on RNA binding in Staphylococcus aureus Hfq Fulltext Access 8 Pages 2009
Conformational flexibility decreased due to Y67F and F82H mutations in cytochrome c: Molecular dynamics simulation studies Fulltext Access 8 Pages 2009
Projection-based motion compensation and reconstruction of coronary segments and cardiac implantable devices using rotational X-ray angiography Fulltext Access 8 Pages 2009
Comprehensive structural characterization of the cyclic disulphide-bridged nonapeptides, Arg- and Lys-conopressins Fulltext Access 8 Pages 2009
Gas sensing properties of platinum derivatives of single-walled carbon nanotubes: A DFT analysis Fulltext Access 8 Pages 2009
Pharmacophore and docking-based combined in-silico study of KDR inhibitors Fulltext Access 8 Pages 2009
Effect of conformational degrees of freedom on the charge transfer in model tripeptide Fulltext Access 8 Pages 2009
Ab initio molecular orbital calculations on specific interactions between urokinase-type plasminogen activator and its receptor Fulltext Access 8 Pages 2009
Quantitative structure–retention relationship modelling of esters on stationary phases of different polarity Fulltext Access 8 Pages 2009
Predictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compounds Fulltext Access 8 Pages 2009
Suite of finite element algorithms for accurate computation of soft tissue deformation for surgical simulation Fulltext Access 8 Pages 2009
Structural features and dynamics properties of human apolipoprotein A-I in a model of synthetic HDL Fulltext Access 8 Pages 2009
Defining and applying knowledge conversion processes to a visual analytics system Fulltext Access 8 Pages 2009
Four-point curve subdivision based on iterated chordal and centripetal parameterizations Fulltext Access 8 Pages 2009
Salkowski curves revisited: A family of curves with constant curvature and non-constant torsion Fulltext Access 8 Pages 2009
Selective knot insertion for symmetric, non-uniform refine and smooth B-spline subdivision Fulltext Access 8 Pages 2009
Optimal rotation alignment of 3D objects using a GPU-based similarity function Fulltext Access 8 Pages 2009
Analytical calculation of the envelope surface for generic milling tools directly from CL-data based on the moving frame method Fulltext Access 8 Pages 2009
Protection of intellectual property based on a skeleton model in product design collaboration Fulltext Access 8 Pages 2009
Docking and molecular dynamics studies toward the binding of new natural phenolic marine inhibitors and aldose reductase Fulltext Access 8 Pages 2009
Persistence-based handle and tunnel loops computation revisited for speed up Fulltext Access 8 Pages 2009
Inner hydrogen atom transfer in benzo-fused low symmetrical metal-free tetraazaporphyrin and phthalocyanine analogues: Density functional theory studies Fulltext Access 8 Pages 2009
Pharmacophore modeling studies of type I and type II kinase inhibitors of Tie2 Fulltext Access 8 Pages 2009
A DFT study of the 67Zn, 14N and 2H electric field gradient tensors in Zinc(II)–4-MeIm complexes and extrapolation to superoxide dismutase Fulltext Access 8 Pages 2009
Do rotamer libraries reproduce the side-chain conformations of peptidic ligands from the PDB? Fulltext Access 9 Pages 2009
Computational screening and design of traditional Chinese medicine (TCM) to block phosphodiesterase-5 Fulltext Access 9 Pages 2009
A new method for in-silico drug screening and similarity search using molecular dynamics maximum volume overlap (MD-MVO) method Fulltext Access 9 Pages 2009
Prediction of novel and selective TNF-alpha converting enzyme (TACE) inhibitors and characterization of correlative molecular descriptors by machine learning approaches Fulltext Access 9 Pages 2009
A dynamics study of the A-chain of ricin by terahertz vibrational calculation and normal modes analysis Fulltext Access 9 Pages 2009
Clustering files of chemical structures using the Székely–Rizzo generalization of Ward's method Fulltext Access 9 Pages 2009