Computational study of diketopyrrolopyrrole-based organic dyes for dye sensitized solar cell applications Fulltext Access 39 Pages 2015
Molecular recognition of avirulence protein (avrxa5) by eukaryotic transcription factor xa5 of rice (Oryza sativa L.): Insights from molecular dynamics simulations Fulltext Access 39 Pages 2015
Development of quantitative structure activity relationships for the binding affinity of methoxypyridinium cations for human acetylcholinesterase Fulltext Access 40 Pages 2015
Toxicity prediction of PHDDs and phenols in the light of nucleic acid bases and DNA base pair interaction Fulltext Access 41 Pages 2015
Evaluation of novel Akt1 inhibitors as anticancer agents using virtual co-crystallized pharmacophore generation Fulltext Access 43 Pages 2015
Evaluation of automatic neonatal brain segmentation algorithms: The NeoBrainS12 challenge Fulltext Access 45 Pages 2015
Structural modeling and docking studies of ribose 5-phosphate isomerase from Leishmania major and Homo sapiens: A comparative analysis for Leishmaniasis treatment Fulltext Access 51 Pages 2015
Strengths and weaknesses of state of the art fiber tractography pipelines - A comprehensive in-vivo and phantom evaluation study using Tractometer Fulltext Access 53 Pages 2015
Sparse representation of whole-brain fMRI signals for identification of functional networks Fulltext Access 63 Pages 2015
Modeling the coverage of an AFM tip by enzymes and its application in nanobiosensors Fulltext Access 5 Pages 2014
Potent angiotensin-converting enzyme inhibitory tripeptides identified by a computer-based approach Fulltext Access 6 Pages 2014
Theoretical investigation of the structures, stabilities, and NLO responses of calcium-doped pyridazine: Alkaline-earth-based alkaline salt electrides Fulltext Access 6 Pages 2014
Enhanced stability of a naringenin/2,6-dimethyl β-cyclodextrin inclusion complex: Molecular dynamics and free energy calculations based on MM- and QM-PBSA/GBSA Fulltext Access 6 Pages 2014
Trends in predicted chemoselectivity of cytochrome P450 oxidation: B3LYP barrier heights for epoxidation and hydroxylation reactions Fulltext Access 6 Pages 2014
Boosting sensitivity of boron nitride nanotube (BNNT) to nitrogen dioxide by Fe encapsulation Fulltext Access 6 Pages 2014
How the Beast really moves: Cayley analysis of mechanism realization spaces using CayMos Fulltext Access 6 Pages 2014
P1 and P1′ para-fluoro phenyl groups show enhanced binding and favorable predicted pharmacological properties: Structure-based virtual screening of extended lopinavir analogs against multi-drug resistant HIV-1 protease Fulltext Access 7 Pages 2014
Homology modeling and docking studies of BjGL, a novel (+) gamma-lactamase from Bradyrhizobium japonicum Fulltext Access 7 Pages 2014
Identification of novel inhibitors against Mycobacterium tuberculosisl-alanine dehydrogenase (MTB-AlaDH) through structure-based virtual screening Fulltext Access 7 Pages 2014
The inhibitory effect of helenalin on telomerase activity is attributed to the alkylation of the CYS445 residue: Evidence from QM/MM simulations Fulltext Access 7 Pages 2014
The effect of intermolecular interactions on the charge transport properties of thiazole/thiophene-based oligomers with trifluoromethylphenyl Fulltext Access 7 Pages 2014
A multi-drug resistant HIV-1 protease is resistant to the dimerization inhibitory activity of TLF-PafF Fulltext Access 7 Pages 2014
Identification of p38α MAP kinase inhibitors by pharmacophore based virtual screening Fulltext Access 7 Pages 2014
Fletcher–Reeves based Particle Swarm Optimization for prediction of molecular structure Fulltext Access 7 Pages 2014
GaFinC: Gaze and Finger Control interface for 3D model manipulation in CAD application Fulltext Access 7 Pages 2014
MDWiZ: A platform for the automated translation of molecular dynamics simulations Fulltext Access 7 Pages 2014
C-shaped G2G2 Hermite interpolation by rational cubic Bézier curve with conic precision Fulltext Access 7 Pages 2014
Investigation of the rescue mechanism catalyzed by a nucleophile mutant of rice BGlu1 Fulltext Access 7 Pages 2014
New in silico insights into the inhibition of RNAP II by α-amanitin and the protective effect mediated by effective antidotes Fulltext Access 8 Pages 2014
Automatic ultrasound–MRI registration for neurosurgery using the 2D and 3D LC2 Metric Fulltext Access 8 Pages 2014
Segmentation of the thrombus of giant intracranial aneurysms from CT angiography scans with lattice Boltzmann method Fulltext Access 8 Pages 2014
Toward activated homology models of the human M1 muscarinic acetylcholine receptor Fulltext Access 8 Pages 2014
Tautomerism in pyridazin-3(2H)-one: A theoretical study using implicit/explicit solvation models Fulltext Access 8 Pages 2014
Voxel based parallel post processor for void nucleation and growth analysis of atomistic simulations of material fracture Fulltext Access 8 Pages 2014
Function-based morphing methodology for parameterizing patient-specific models of human proximal femurs Fulltext Access 8 Pages 2014
Homology modeling, molecular dynamics, and site-directed mutagenesis study of AlkB human homolog 1 (ALKBH1) Fulltext Access 8 Pages 2014
Predicting the structures of complexes between phosphoinositide 3-kinase (PI3K) and romidepsin-related compounds for the drug design of PI3K/histone deacetylase dual inhibitors using computational docking and the ligand-based drug design approach Fulltext Access 8 Pages 2014
Theoretical studies on kinetics, mechanism and thermochemistry of gas-phase reactions of HFE-449mec-f with OH radicals and Cl atom Fulltext Access 8 Pages 2014
Projecting points onto planar parametric curves by local biarc approximation Fulltext Access 8 Pages 2014
Distortion from planarity in arenes produced by internal rotation of one single hydroxyl hydrogen: The case of alternariol Fulltext Access 8 Pages 2014
A computationally efficient method for reconstructing sequences of MR images from undersampled k-space data Fulltext Access 9 Pages 2014
“Among the most beautiful synagogues of Western Europe”: A virtual reconstruction of the Rotterdam synagogue of the Boompjes (1725-1940) Fulltext Access 9 Pages 2014
In silico investigation of medicinal spectrum of imidazo-azines from the perspective of multitarget screening against malaria, tuberculosis and Chagas disease Fulltext Access 9 Pages 2014
Theoretical characterization and design of highly efficient iridium (III) complexes bearing guanidinate ancillary ligand Fulltext Access 9 Pages 2014
Reversible watermarking for 2D CAD engineering graphics based on improved histogram shifting Fulltext Access 9 Pages 2014
Memory-optimized order-independent transparency with Dynamic Fragment Buffer Fulltext Access 9 Pages 2014
Sketch2Jewelry: Semantic feature modeling for sketch-based jewelry design Fulltext Access 9 Pages 2014
Tangible AR interaction based on fingertip touch using small-sized nonsquare markers Fulltext Access 9 Pages 2014
Voronoi diagrams, quasi-triangulations, and beta-complexes for disks in R2: the theory and implementation in BetaConcept Fulltext Access 9 Pages 2014
Mechanism and regioselectivity of the reversible Diels–Alder cycloaddition of 2-methyl-1,3 butadiene with C48B6N6 heterofullerene: A DFT approach Fulltext Access 9 Pages 2014
Homology modelling, docking, pharmacophore and site directed mutagenesis analysis to identify the critical amino acid residue of PknI from Mycobacterium tuberculosis Fulltext Access 9 Pages 2014
Development of a receptor model for efficient in silico screening of HIV-1 integrase inhibitors Fulltext Access 9 Pages 2014
Group-based QSAR and molecular dynamics mechanistic analysis revealing the mode of action of novel piperidinone derived protein–protein inhibitors of p53-MDM2 Fulltext Access 9 Pages 2014
High-quality vertex clustering for surface mesh segmentation using Student-tt mixture model Fulltext Access 10 Pages 2014
Topology optimization with meshless density variable approximations and BESO method Fulltext Access 10 Pages 2014
Optimal multi-degree reduction of Bézier curves with geometric constraints Fulltext Access 10 Pages 2014
Automation in heritage – Parametric and associative design strategies to model inaccessible monuments: The case-study of eighteenth-century Lisbon Águas Livres Aqueduct Fulltext Access 10 Pages 2014
Multivariate SAR and QSAR of cucurbitacin derivatives as cytotoxic compounds in a human lung adenocarcinoma cell line Fulltext Access 10 Pages 2014
Mechanism, kinetics and atmospheric fate of CF3CHCH2, CF3CFCH2, and CF3CFCF2 by its reaction with OH-radicals: CVT/SCT/ISPE and hybrid meta-DFT methods Fulltext Access 10 Pages 2014
Identifying potential selective fluorescent probes for cancer-associated protein carbonic anhydrase IX using a computational approach Fulltext Access 10 Pages 2014
Multi-generational pharmacophore modeling for ligands to the cholane steroid-recognition site in the β1 modulatory subunit of the BKCa channel Fulltext Access 10 Pages 2014
Probing the binding site characteristics of HSA: A combined molecular dynamics and cheminformatics investigation Fulltext Access 10 Pages 2014
Effects of protein flexibility on the site of metabolism prediction for CYP2A6 substrates Fulltext Access 10 Pages 2014
Reaction analysis and visualization of ReaxFF molecular dynamics simulations Fulltext Access 10 Pages 2014
Constrained geometric simulation of the nicotinic acetylcholine receptor Fulltext Access 10 Pages 2014
Molecular dynamics study on conformational differences between dGMP and 8-oxo-dGMP: Effects of metal ions Fulltext Access 10 Pages 2014