Personalized mitral valve closure computation and uncertainty analysis from 3D echocardiography Fulltext Access 32 Pages 2017
Emotional activity in early immersive design: Sketches and moodboards in virtual reality Fulltext Access 33 Pages 2017
Tracking binding modes of 1,2,4-trisubstituted imidazolinone P38 MAP kinase and ERK-2 inhibitors Fulltext Access 33 Pages 2017
Adsorption of NO2 molecules on armchair phosphorene nanosheet for nano sensor applications - A first-principles study Fulltext Access 33 Pages 2017
Similarity/dissimilarity calculation methods of DNA sequences: A survey Fulltext Access 33 Pages 2017
Structural analysis of binding functionality of folic acid-PEG dendrimers against folate receptor Fulltext Access 33 Pages 2017
ISO-MANM: An imitation based optimization tool for multilayer microwave absorbers Fulltext Access 33 Pages 2017
Exploring putative inhibitors of Death Associated Protein Kinase 1 (DAPK1) via targeting Gly-Glu-Leu (GEL) and Pro-Glu-Asn (PEN) substrate recognition motifs Fulltext Access 33 Pages 2017
B24N24 fullerene as a carrier for 5-fluorouracil anti-cancer drug delivery: DFT studies Fulltext Access 33 Pages 2017
Constructing fine-granularity functional brain network atlases via deep convolutional autoencoder Fulltext Access 33 Pages 2017
Factors responsible for the aggregation behavior of hydrophobic polyelectrolyte PEA in aqueous solution studied by molecular dynamics simulations Fulltext Access 34 Pages 2017
Topology optimization of multi-material negative Poisson's ratio metamaterials using a reconciled level set method Fulltext Access 34 Pages 2017
Ensemble of expert deep neural networks for spatio-temporal denoising of contrast-enhanced MRI sequences Fulltext Access 35 Pages 2017
Understanding molecular interactions between scavenger receptor A and its natural product inhibitors through molecular modeling studies Fulltext Access 35 Pages 2017
First universal pharmacophore model for hERG1 K+ channel activators: acthER Fulltext Access 35 Pages 2017
Computational analysis for GNAQ mutations: New insights on the molecular etiology of Sturge-Weber syndrome Fulltext Access 35 Pages 2017
Theoretical insights into the interaction between RunPt13-n (n = 4, 7 and 9) clusters and [BMIM]+ based ionic liquids: Effect of anion Fulltext Access 35 Pages 2017
Docking, molecular dynamics and free energy studies on aspartoacylase mutations involved in Canavan disease Fulltext Access 35 Pages 2017
Computational approaches to understand the adverse drug effect on potassium, sodium and calcium channels for predicting TdP cardiac arrhythmias Fulltext Access 35 Pages 2017
Effect of mutation on Aβ1-42-Heme complex in aggregation mechanism: Alzheimer's disease Fulltext Access 35 Pages 2017
Deposition path planning-integrated structural topology optimization for 3D additive manufacturing subject to self-support constraint Fulltext Access 35 Pages 2017
Arbitrary-degree T-splines for isogeometric analysis of fully nonlinear Kirchhoff-Love shells Fulltext Access 35 Pages 2017
Structural basis for the potent inhibition of the HIV integrase-LEDGF/p75 protein-protein interaction Fulltext Access 36 Pages 2017
Intermolecular hydrogen bonds between 1,4-benzoquinones and HF molecule: Synergetic effects, reduction potentials and electron affinities Fulltext Access 36 Pages 2017
Robust guidewire tracking under large deformations combining segment-like features (SEGlets) Fulltext Access 36 Pages 2017
Understanding the potency of fatty acids with the amino acid side chains of bovine β lactoglobulin-A quantum chemical approach Fulltext Access 36 Pages 2017
Application of the fragment molecular orbital method analysis to fragment-based drug discovery of BET (bromodomain and extra-terminal proteins) inhibitors Fulltext Access 37 Pages 2017
Na-ion batteries based on the inorganic BN nanocluster anodes: DFT studies Fulltext Access 37 Pages 2017
DCAN: Deep contour-aware networks for object instance segmentation from histology images Fulltext Access 37 Pages 2017
Multiple machine learning based descriptive and predictive workflow for the identification of potential PTP1B inhibitors Fulltext Access 37 Pages 2017
Structural dynamics of Casein Kinase I (CKI) from malarial parasite Plasmodium falciparum (Isolate 3D7): Insights from theoretical modelling and molecular simulations Fulltext Access 37 Pages 2017
Wettability modification of Wender lignite by adsorption of dodecyl poly ethoxylated surfactants with different degree of ethoxylation: A molecular dynamics simulation study Fulltext Access 37 Pages 2017
Retrospective 4D MR image construction from free-breathing slice Acquisitions: A novel graph-based approach Fulltext Access 37 Pages 2017
A comprehensive conformational space analysis of N-formyl-l-tryptophanamide system by using a genetic algorithm for multi-modal search Fulltext Access 38 Pages 2017
Prediction of lysine propionylation sites using biased SVM and incorporating four different sequence features into Chou's PseAAC Fulltext Access 38 Pages 2017
3D-SDAR modeling of hERG potassium channel affinity: A case study in model design and toxicophore identification Fulltext Access 38 Pages 2017
In silico identification of inhibitors of ribose 5-phosphate isomerase from Trypanosoma cruzi using ligand and structure based approaches Fulltext Access 38 Pages 2017
Can human allergy drug fexofenadine, an antagonist of histamine (H1) receptor, be used to treat dog and cat? Homology modeling, docking and molecular dynamic Simulation of three H1 receptors in complex with fexofenadine Fulltext Access 38 Pages 2017
Drug Resistance Mechanism of L10F, L10F/N88S and L90M mutations in CRF01_AE HIV-1 protease: Molecular dynamics simulations and binding free energy calculations Fulltext Access 38 Pages 2017
Designed inhibitors with hetero linkers for gastric proton pump H+,K+-ATPase: Steered molecular dynamics and metadynamics studies Fulltext Access 38 Pages 2017
Optimal slice timing correction and its interaction with fMRI parameters and artifacts Fulltext Access 39 Pages 2017
Intermolecular interaction in nucleobases and dimethyl sulfoxide/water molecules: A DFT, NBO, AIM and NCI analysis Fulltext Access 39 Pages 2017
A PM7 dynamic residue-ligand interactions energy landscape of the BACE1 inhibitory pathway by hydroxyethylamine compounds. Part I: The flap closure process Fulltext Access 39 Pages 2017
Structural dynamics of wild type and mutated forms of human L1 endonuclease and insights into its sequence specific nucleic acid binding mechanism: A molecular dynamics study Fulltext Access 39 Pages 2017
Multiresolution eXtended Free-Form Deformations (XFFD) for non-rigid registration with discontinuous transforms Fulltext Access 40 Pages 2017
Task fMRI data analysis based on supervised stochastic coordinate coding Fulltext Access 40 Pages 2017
Exploring the binding sites of Staphylococcus aureus phenylalanine tRNA synthetase: A homology model approach Fulltext Access 40 Pages 2017
Novel and powerful 3D adaptive crisp active contour method applied in the segmentation of CT lung images Fulltext Access 41 Pages 2017
Nonlinear multiscale regularisation in MR elastography: Towards fine feature mapping Fulltext Access 41 Pages 2017
Identification of new BACE1 inhibitors using Pharmacophore and Molecular dynamics simulations approach Fulltext Access 42 Pages 2017
New insight into the catalytic cycle about epoxidation of alkenes by N2O over a Mn-substituted Keggin-type polyoxometalate Fulltext Access 42 Pages 2017
IM-UFF: Extending the universal force field for interactive molecular modeling Fulltext Access 42 Pages 2017
Density functional theory study of adsorption geometries and electronic structures of azo-dye-based molecules on anatase TiO2 surface for dye-sensitized solar cell applications Fulltext Access 43 Pages 2017
Prototype for X (PFX): A holistic framework for structuring prototyping methods to support engineering design Fulltext Access 43 Pages 2017
Binding mode analysis, dynamic simulation and binding free energy calculations of the MurF ligase from Acinetobacter baumannii Fulltext Access 43 Pages 2017
DFT, QTAIM, and NBO studies on the trimeric interactions in the protrusion domain of a piscine betanodavirus Fulltext Access 43 Pages 2017
Computational exploration of regioselectivity and atmospheric lifetime in NO3-initiated reactions of CH3OCH3 and CH3OCH2CH3 Fulltext Access 44 Pages 2017
Binding free energy calculations using MMPB/GBSA approaches for PAMAM-G4-drug complexes at neutral, basic and acid pH conditions Fulltext Access 45 Pages 2017
Conformal invariants for multiply connected surfaces: Application to landmark curve-based brain morphometry analysis Fulltext Access 45 Pages 2017
An accurate and efficient approach to geometric modeling of undeformed chips in five-axis CNC milling Fulltext Access 45 Pages 2017
Glucose derivatives substitution and cyclic peptide diameter effects on the stability of the self-assembled cyclic peptide nanotubes; a joint QM/MD study Fulltext Access 46 Pages 2017
Investigation of substrate recognition for cytochrome P450 1A2 mediated by water molecules using docking and molecular dynamics simulations Fulltext Access 46 Pages 2017
A tree-matching algorithm: Application to airways in CT images of subjects with the acute respiratory distress syndrome Fulltext Access 49 Pages 2017
Computational investigation of fullerene-DNA interactions: Implications of fullerene's size and functionalization on DNA structure and binding energetics Fulltext Access 49 Pages 2017
Phosphate functionalized (4,4)-armchair CNTs as novel drug delivery systems for alendronate and etidronate anti-osteoporosis drugs Fulltext Access 50 Pages 2017
Binding affinity of pro-apoptotic BH3 peptides for the anti-apoptotic Mcl-1 and A1 proteins: Molecular dynamics simulations of Mcl-1 and A1 in complex with six different BH3 peptides Fulltext Access 50 Pages 2017
Accurate model-based segmentation of gynecologic brachytherapy catheter collections in MRI-images Fulltext Access 50 Pages 2017
Identification of potent inhibitors of DNA methyltransferase 1 (DNMT1) through a pharmacophore-based virtual screening approach Fulltext Access 51 Pages 2017
Atom and receptor based 3D QSAR models for generating new conformations from pyrazolopyrimidine as IL-2 inducible tyrosine kinase inhibitors Fulltext Access 51 Pages 2017
Combined in silico approaches for the identification of novel inhibitors of human islet amyloid polypeptide (hIAPP) fibrillation Fulltext Access 51 Pages 2017
Nudging and shoving: Using in-game cues to guide player exertion in exergames Fulltext Access 53 Pages 2017
Automatic detection of over 100 anatomical landmarks in medical CT images: A framework with independent detectors and combinatorial optimization Fulltext Access 53 Pages 2017
In silico molecular docking studies of new potential 4-phthalazinyl-hydrazones on selected Trypanosoma cruzi and Leishmania enzyme targets Fulltext Access 53 Pages 2017
Real-time target tracking of soft tissues in 3D ultrasound images based on robust visual information and mechanical simulation Fulltext Access 54 Pages 2017
Structural transition of solvated H-Ras/GTP revealed by molecular dynamics simulation and local network entropy Fulltext Access 54 Pages 2017
Chemical structure and correlation analysis of HIV-1 NNRT and NRT inhibitors and database-curated, published inhibition constants with chemical structure in diverse datasets Fulltext Access 55 Pages 2017
Template selection and refinement considerations for modelling aminergic GPCR-ligand complexes Fulltext Access 55 Pages 2017
Crystal structures of nematode (parasitic T. spiralis and free living C. elegans), compared to mammalian, thymidylate synthases (TS). Molecular docking and molecular dynamics simulations in search for nematode-specific inhibitors of TS Fulltext Access 62 Pages 2017
Increasing the impact of medical image computing using community-based open-access hackathons: The NA-MIC and 3D Slicer experience Fulltext Access 5 Pages 2016
Molecular design and validation of halogen bonding orthogonal to hydrogen bonding in breast cancer MDM2-peptide complex Fulltext Access 5 Pages 2016
Computational neuroanatomy using brain deformations: From brain parcellation to multivariate pattern analysis and machine learning Fulltext Access 6 Pages 2016