Direct binding of microRNA-21 pre-element with Regorafenib: An alternative mechanism for anti-colorectal cancer chemotherapy? Fulltext Access 22 Pages 2017
Learning Non-rigid Deformations for Robust, Constrained Point-based Registration in Image-Guided MR-TRUS Prostate Intervention Fulltext Access 22 Pages 2017
Computational analysis of Asp519 and Glu665 mutations of coagulation factor FVIIIa: Implications for enhanced binding affinity of A2-domain Fulltext Access 22 Pages 2017
Effects of the central potassium ions on the G-quadruplex and stabilizer binding Fulltext Access 22 Pages 2017
Enhancing 4-propylheptane dissociation with nickel nanocluster based on molecular dynamics simulations Fulltext Access 22 Pages 2017
Design of the magnetic homonuclear bonds boron nitride nanosheets using DFT methods Fulltext Access 22 Pages 2017
FLIP: An assisting software in structure based drug design using fingerprint of protein-ligand interaction profiles Fulltext Access 22 Pages 2017
Visualization and analysis of regions of monotonic curvature for interpolating segments of extended sectrices of Maclaurin Fulltext Access 22 Pages 2017
Scrutinizing human MHC polymorphism: Supertype analysis using Poisson-Boltzmann electrostatics and clustering Fulltext Access 22 Pages 2017
A laparoscopy-based method for BRDF estimation from in vivo human liver Fulltext Access 22 Pages 2017
DFT and TD-DFT theoretical studies on photo-induced electron transfer process on [Cefamandole].C60 nano-complex Fulltext Access 23 Pages 2017
Multi-structure docking analysis of BACE1 crystal structures and non-peptidic ligands Fulltext Access 23 Pages 2017
Pharmacological relationships and ligand discovery of G protein-coupled receptors revealed by simultaneous ligand and receptor clustering Fulltext Access 23 Pages 2017
Discrete geodesic graph (DGG) for computing geodesic distances on polyhedral surfaces Fulltext Access 23 Pages 2017
Self-Organizing and Error Driven (SOED) artificial neural network for smarter classifications Fulltext Access 23 Pages 2017
Molecular dynamics simulations reveal a new role for a conserved active site asparagine in a ubiquitin-conjugating enzyme Fulltext Access 23 Pages 2017
Comparison and analysis of the structures and binding modes of antifungal SE and CYP51 inhibitors Fulltext Access 23 Pages 2017
Adsorption behavior of acetone solvent at the HMX crystal faces: A molecular dynamics study Fulltext Access 24 Pages 2017
Targeted inhibition of Klotho binding to fibroblast growth factor 23 prevents hypophosphetemia Fulltext Access 24 Pages 2017
Molecular modelling and quantum biochemistry computations of a naturally occurring bioremediation enzyme: Alkane hydroxylase from Pseudomonas putida P1 Fulltext Access 24 Pages 2017
Molecular modeling study of CP-690550 derivatives as JAK3 kinase inhibitors through combined 3D-QSAR, molecular docking, and dynamics simulation techniques Fulltext Access 24 Pages 2017
Novel flavonol analogues as potential inhibitors of JMJD3 histone demethylase-A study based on molecular modelling Fulltext Access 24 Pages 2017
CHARMM force field parameters for 2â²-hydroxybiphenyl-2-sulfinate, 2-hydroxybiphenyl, and related analogs Fulltext Access 24 Pages 2017
Hermite interpolation by piecewise polynomial surfaces with polynomial area element Fulltext Access 24 Pages 2017
A theoretical exploration of the effect of fluorine and cyano substitutions in diketopyrrolopyrrole-based polymer donor for organic solar cells Fulltext Access 24 Pages 2017
Helical polynomial curves interpolating G1 data with prescribed axes and pitch angles Fulltext Access 24 Pages 2017
Studying the adsorption of DNA nanostructures on graphene in the aqueous phase using molecular dynamic simulations Fulltext Access 25 Pages 2017
F1174V mutation alters the ALK active conformation in response to Crizotinib in NSCLC: Insight from molecular simulations Fulltext Access 25 Pages 2017
First principle electron transport modeling of Be-doped organic molecular junctions Fulltext Access 25 Pages 2017
Theoretical investigation of the Ï+-Ï+ stacking interactions in substituted pyridinium ion Fulltext Access 25 Pages 2017
A theoretical survey of substituent effects on the properties of pnicogen and hydrogen bonds in cationic complexes of PH4+ with substituted benzonitrile Fulltext Access 25 Pages 2017
A catch 22 of 3D data sustainability: Lessons in 3D archaeological data management & accessibility Fulltext Access 25 Pages 2017
Rational design of cyclic peptides to disrupt TGF-Î/SMAD7 signaling in heterotopic ossification Fulltext Access 25 Pages 2017
ISLES 2015 - A public evaluation benchmark for ischemic stroke lesion segmentation from multispectral MRI Fulltext Access 25 Pages 2017
The design of target specific antibodies (scFv) by applying de novo workflow: Case study on BmR1 antigen from Brugia malayi Fulltext Access 26 Pages 2017
EGCG inhibits the oligomerization of amyloid beta (16-22) hexamer: Theoretical studies Fulltext Access 26 Pages 2017
Insight into the structure and stability of Tc and Re DMSA complexes: A computational study Fulltext Access 26 Pages 2017
Development of efficient docking strategies and structure-activity relationship study of the c-Met type II inhibitors Fulltext Access 26 Pages 2017
Antiviral drug acyclovir exhibits antitumor activity via targeting βTrCP1: Molecular docking and dynamics simulation study Fulltext Access 26 Pages 2017
Ligand-binding characterization of simulated β-adrenergic-like octopamine receptor in Schistocerca gregaria via progressive structure simulation Fulltext Access 26 Pages 2017
The enhancing effect of a cation-Ï interaction on the cooperativity of halogen bonds: A computational study Fulltext Access 27 Pages 2017
Investigation of the binding free energies of FDA approved drugs against subtype B and C-SA HIV PR: ONIOM approach Fulltext Access 27 Pages 2017
Catalytic activation of O2 molecule by transition metal atoms deposited on the outer surface of BN nanocluster Fulltext Access 27 Pages 2017
Prediction of lysine crotonylation sites by incorporating the composition of k-spaced amino acid pairs into Chou's general PseAAC Fulltext Access 27 Pages 2017
An innovative approach to NC programming for accurate five-axis flank milling of spiral bevel or hypoid gears Fulltext Access 27 Pages 2017
Automated tissue segmentation of MR brain images in the presence of white matter lesions Fulltext Access 27 Pages 2017
Structural insights into type I and type II of nsp4 porcine reproductive and respiratory syndrome virus (nsp4 PRRSV) by molecular dynamics simulations Fulltext Access 27 Pages 2017
Theoretical investigation of the selective dehydration and dehydrogenation of ethanol catalyzed by small molecules Fulltext Access 27 Pages 2017
Extraction of the 3D local orientation of myocytes in human cardiac tissue using X-ray phase-contrast micro-tomography and multi-scale analysis Fulltext Access 27 Pages 2017
Identification of B and T cell epitope based peptide vaccine from IGF-1 receptor in breast cancer Fulltext Access 27 Pages 2017
Structural comparison, docking and substrate interaction study of modeled endo-1, 4-beta xylanase enzyme of Bacillus brevis Fulltext Access 28 Pages 2017
CorteXpert: A model-based method for automatic renal cortex segmentation Fulltext Access 28 Pages 2017
Modeling of flux, binding and substitution of urea molecules in the urea transporter dvUT Fulltext Access 28 Pages 2017
Multiple receptor conformers based molecular docking study of fluorine enhanced ethionamide with mycobacterium enoyl ACP reductase (InhA) Fulltext Access 28 Pages 2017
LAGARTO: A LocAtion based Games AuthoRing TOol enhanced with augmented reality features Fulltext Access 28 Pages 2017
Scalable 3D hybrid parallel Delaunay image-to-mesh conversion algorithm for distributed shared memory architectures Fulltext Access 28 Pages 2017
Performance of a docking/molecular dynamics protocol for virtual screening of nutlin-class inhibitors of Mdmx Fulltext Access 28 Pages 2017
Long range molecular dynamics study of interactions of the eukaryotic glucosamine-6-phosphate synthase with fructose-6-phosphate and UDP-GlcNAc Fulltext Access 28 Pages 2017
Expansion of the active site of the azoreductase from Shewanella oneidensis MR-1 Fulltext Access 28 Pages 2017
The AGES-Reykjavik study atlases: Non-linear multi-spectral template and atlases for studies of the ageing brain Fulltext Access 29 Pages 2017
Motion-robust parameter estimation in abdominal diffusion-weighted MRI by simultaneous image registration and model estimation Fulltext Access 29 Pages 2017
Mutational analysis of microbial hydroxycinnamoyl-CoA hydratase-lyase (HCHL) towards enhancement of binding affinity: A computational approach Fulltext Access 29 Pages 2017
Prediction of crystal morphology of 3,4-Dinitro-1H-pyrazole (DNP) in different solvents Fulltext Access 29 Pages 2017
Identification of potent virtual leads and ADME prediction of isoxazolidine podophyllotoxin derivatives as topoisomerase II and tubulin inhibitors Fulltext Access 30 Pages 2017
A real-time CNC interpolator algorithm for trimming and filling planar offset curves Fulltext Access 30 Pages 2017
Volumetric parametrization from a level set boundary representation with PHT-splines Fulltext Access 30 Pages 2017
Sliver-suppressing tetrahedral mesh optimization with gradient-based shape matching energy Fulltext Access 30 Pages 2017
Adaptive local window for level set segmentation of CT and MRI liver lesions Fulltext Access 30 Pages 2017
A novel relational regularization feature selection method for joint regression and classification in AD diagnosis Fulltext Access 30 Pages 2017
Computational analysis of Amsacrine resistance in human topoisomerase II alpha mutants (R487K and E571K) using homology modeling, docking and all-atom molecular dynamics simulation in explicit solvent Fulltext Access 30 Pages 2017
Importance of hydrogen bonding and aromaticity indices in QSAR modeling of the antioxidative capacity of selected (poly)phenolic antioxidants Fulltext Access 30 Pages 2017
Effect of NaeI-L43K mutation on protein dynamics and DNA conformation: Insights from molecular dynamics simulations Fulltext Access 30 Pages 2017
Modulating of the pnicogen-bonding by a Hâ¯Ï interaction: An ab initio study Fulltext Access 30 Pages 2017
Eliciting unknown unknowns with prototypes: Introducing prototrials and prototrial-driven cultures Fulltext Access 31 Pages 2017
The effect of β-glucan and its potential analog on the structure of Dectin-1 receptor Fulltext Access 31 Pages 2017
Using suitable design media appropriately: Understanding how designers interact with sketching and CAD modelling in design processes Fulltext Access 31 Pages 2017
SpineNet: Automated classification and evidence visualization in spinal MRIs Fulltext Access 31 Pages 2017
Robust cranial cavity segmentation in CT and CT perfusion images of trauma and suspected stroke patients Fulltext Access 31 Pages 2017
Identification of novel PAD4 inhibitors based on a pharmacophore model derived from transition state coordinates Fulltext Access 31 Pages 2017
DFT study on the chemical sensing properties of B24N24 nanocage toward formaldehyde Fulltext Access 31 Pages 2017
Promiscuity and selectivity of small-molecule inhibitors across TAM receptor tyrosine kinases in pediatric leukemia Fulltext Access 31 Pages 2017
The role of CH/Ï interactions in the high affinity binding of streptavidin and biotin Fulltext Access 31 Pages 2017
iMOLSDOCK: Induced-fit docking using mutually orthogonal Latin squares (MOLS) Fulltext Access 32 Pages 2017
Effects of different solvents on the conformations of apoptotic cytochrome c: Structural insights from molecular dynamics simulation Fulltext Access 32 Pages 2017
Personalized mitral valve closure computation and uncertainty analysis from 3D echocardiography Fulltext Access 32 Pages 2017
Design and computational support for the binding stability of a new CCR5/CXCR4 dual tropic inhibitor Fulltext Access 32 Pages 2017