Band structure of graphene modulated by Ti or N dopants and applications in gas sensoring Fulltext Access 7 Pages 2015
Ab initio modeling approach towards establishing the structure and docking orientation of the Porphyromonas gingivalis FimA Fulltext Access 7 Pages 2015
Structure-based virtual screening as a tool for the identification of novel inhibitors against Mycobacterium tuberculosis 3-dehydroquinate dehydratase Fulltext Access 8 Pages 2015
Orientation analysis of 3D objects toward minimal support volume in 3D-printing Fulltext Access 8 Pages 2015
Theoretical study of the mechanism of protein arginine deiminase 4 (PAD4) inhibition by F-amidine Fulltext Access 8 Pages 2015
VideoHandles: Searching through action camera videos by replicating hand gestures Fulltext Access 8 Pages 2015
Volumetric heat Kernel: Padé-Chebyshev approximation, convergence, and computation Fulltext Access 8 Pages 2015
An automatic 3D CAD model errors detection method of aircraft structural part for NC machining Fulltext Access 8 Pages 2015
Nonlinear optical properties of rhenium(I) complexes: Influence of the extended π-conjugated connectors and proton abstraction Fulltext Access 8 Pages 2015
Brain morphometry on congenital hand deformities based on Teichmüller space theory Fulltext Access 8 Pages 2015
Evolution of structure, stability, and nonlinear optical properties of the heterodinuclear CNLin (n = 1–10) clusters Fulltext Access 8 Pages 2015
Effects of imidazolium-based ionic liquids on the stability and dynamics of gramicidin A and lipid bilayers at different salt concentrations Fulltext Access 8 Pages 2015
Geometric rules of channel gating inferred from computational models of the P2X receptor transmembrane domain Fulltext Access 8 Pages 2015
π-Stacking effects on the hydrogen bonding capacity of methyl 2-naphthoate Fulltext Access 8 Pages 2015
Andrographolide: A potent antituberculosis compound that targets Aminoglycoside 2′-N-acetyltransferase in Mycobacterium tuberculosis Fulltext Access 8 Pages 2015
A comprehensive statistical framework for elastic shape analysis of 3D faces Fulltext Access 8 Pages 2015
Bayesian principal geodesic analysis for estimating intrinsic diffeomorphic image variability Fulltext Access 8 Pages 2015
Interlayer charge-transfer in impacting the second hyperpolarizabilities: Radical and cation species of hexathiophenalenylium and its nitro dimers Fulltext Access 8 Pages 2015
Folding and binding energy of a calmodulin-binding cell antiproliferative peptide Fulltext Access 9 Pages 2015
Enhanced Product Lifecycle Information Management using “communicating materials” Fulltext Access 9 Pages 2015
A comparative study of binding affinities for 6,7-dimethoxy-4-pyrrolidylquinazolines as phosphodiesterase 10A inhibitors using the linear interaction energy method Fulltext Access 9 Pages 2015
Theoretical study of the hydrolysis mechanism of 2-pyrone-4,6-dicarboxylate (PDC) catalyzed by LigI Fulltext Access 9 Pages 2015
A polynomial Hermite interpolant for C2C2 quasi arc-length approximation Fulltext Access 9 Pages 2015
Free-form surface machining error compensation applying 3D CAD machining pattern model Fulltext Access 9 Pages 2015
Structural insights into the interaction between molluscan hemocyanins and phenolic substrates: An in silico study using docking and molecular dynamics Fulltext Access 9 Pages 2015
The role of Ir4 cluster in enhancing the adsorption of CO2 on selected zeolites – GCMC simulations Fulltext Access 9 Pages 2015
Molecular docking and dynamic simulation evaluation of Rohinitib — Cantharidin based novel HSF1 inhibitors for cancer therapy Fulltext Access 9 Pages 2015
GPU-based parallel algorithm for computing point visibility inside simple polygons Fulltext Access 9 Pages 2015
Designing of potential inhibitors against Staphylococcus aureus sortase A: Combined analogue and structure based approach with in vitro validation Fulltext Access 9 Pages 2015
Association of the anti-tuberculosis drug rifampicin with a PAMAM dendrimer Fulltext Access 9 Pages 2015
Brownian dynamics simulation of amphiphilic block copolymers with different tail lengths, comparison with theory and comicelles Fulltext Access 9 Pages 2015
Qgui: A high-throughput interface for automated setup and analysis of free energy calculations and empirical valence bond simulations in biological systems Fulltext Access 9 Pages 2015
A structural insight into the inhibitory mechanism of an orally active PI3K/mTOR dual inhibitor, PKI-179 using computational approaches Fulltext Access 9 Pages 2015
A web-based collaborative framework for facilitating decision making on a 3D design developing process Fulltext Access 9 Pages 2015
Vienna Soil-Organic-Matter Modeler-Generating condensed-phase models of humic substances Fulltext Access 9 Pages 2015
A parallel resampling method for interactive deformation of volumetric models Fulltext Access 9 Pages 2015
Insight into the relationship between structure and magnetic properties in icosahedral FenPt55ân (n = 0-55) nanoparticles: DFT approach Fulltext Access 9 Pages 2015
Characterization of ICAM-1 biophore to design cytoadherence blocking peptides Fulltext Access 9 Pages 2015
DFT studies of the formation of furanoid derivatives of ammonium chlorides Fulltext Access 10 Pages 2015
Revised force-field parameters for chlorophyll-a, pheophytin-a and plastoquinone-9 Fulltext Access 10 Pages 2015
Molecular dynamics simulation and free energy calculation studies of kinase inhibitors binding to active and inactive conformations of VEGFR-2 Fulltext Access 10 Pages 2015
A method for improving measurement accuracy of cylinders in dimensional CT metrology Fulltext Access 10 Pages 2015
PrinCCes: Continuity-based geometric decomposition and systematic visualization of the void repertoire of proteins Fulltext Access 10 Pages 2015
Automated anatomical labeling of abdominal arteries and hepatic portal system extracted from abdominal CT volumes Fulltext Access 10 Pages 2015
A simulation system for biomarker evolution in neurodegenerative disease Fulltext Access 10 Pages 2015
Voxelwise atlas rating for computer assisted diagnosis: Application to congenital heart diseases of the great arteries Fulltext Access 10 Pages 2015
Efficient multi-atlas abdominal segmentation on clinically acquired CT with SIMPLE context learning Fulltext Access 10 Pages 2015
Generation of 3D shape, density, cortical thickness and finite element mesh of proximal femur from a DXA image Fulltext Access 10 Pages 2015
Molecular recognition of CYP26A1 binding pockets and structure–activity relationship studies for design of potent and selective retinoic acid metabolism blocking agents Fulltext Access 10 Pages 2015
Conformance checking of PMI representation in CAD model STEP data exchange files Fulltext Access 10 Pages 2015
Extending CSG with projections: Towards formally certified geometric modeling Fulltext Access 10 Pages 2015
High-quality topological structure extraction of volumetric data on C2C2-continuous framework Fulltext Access 10 Pages 2015
A framework for processing large scale geospatial and remote sensing data in MapReduce environment Fulltext Access 10 Pages 2015
Quantitative evaluation strategies for urban 3D model generation from remote sensing data Fulltext Access 10 Pages 2015
Extensions to bidirectional texture function compression with multi-level vector quantization in OpenCL Fulltext Access 10 Pages 2015
Open BIM-based quantity take-off system for schematic estimation of building frame in early design stage Fulltext Access 10 Pages 2015
Binding specificity of polypeptide substrates in NS2B/NS3pro serine protease of dengue virus type 2: A molecular dynamics Study Fulltext Access 10 Pages 2015
The study of dual COX-2/5-LOX inhibitors by using electronic-topological approach based on data on the ligand–receptor interactions Fulltext Access 10 Pages 2015
Interaction of menthol with mixed-lipid bilayer of stratum corneum: A coarse-grained simulation study Fulltext Access 10 Pages 2015
Theoretical investigation of the interaction between aromatic sulfur compounds and [BMIM]+[FeCl4]− ionic liquid in desulfurization: A novel charge transfer mechanism Fulltext Access 10 Pages 2015
Recovery of the wild type atomic flexibility in the HIV-1 protease double mutants Fulltext Access 10 Pages 2015
Molecular docking and molecular dynamics simulation studies of Trypanosoma cruzi triosephosphate isomerase inhibitors. Insights into the inhibition mechanism and selectivity Fulltext Access 10 Pages 2015
Theoretical study on the N-demethylation mechanism of theobromine catalyzed by P450 isoenzyme 1A2 Fulltext Access 10 Pages 2015
Inclusion of methoxy groups inverts the thermodynamic stabilities of DNA–RNA hybrid duplexes: A molecular dynamics simulation study Fulltext Access 10 Pages 2015
Prediction of dual agents as an activator of mutant p53 and inhibitor of Hsp90 by docking, molecular dynamic simulation and virtual screening Fulltext Access 10 Pages 2015
Identification of novel allosteric modulator binding sites in NMDA receptors: A molecular modeling study Fulltext Access 10 Pages 2015
Docking studies of flavonoid compounds as inhibitors of β-ketoacyl acyl carrier protein synthase I (Kas I) of Escherichia coli Fulltext Access 10 Pages 2015
Computational discovery of novel HIV-1 entry inhibitors based on potent and broad neutralizing antibody VRC01 Fulltext Access 10 Pages 2015
Structural basis for cooperative binding of azoles to CYP2E1 as interpreted through guided molecular dynamics simulations Fulltext Access 10 Pages 2015
Theoretical studies on the deacylation step of acylated Candida Antarctica lipase B: Structural and reaction pathway analysis Fulltext Access 11 Pages 2015