conjugate gradient (Accelrys)
90
Structured Review
Accelrys
conjugate gradient
Conjugate Gradient, supplied by Accelrys, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/conjugate+gradient+cg+algorithm/conjugate+gradient+algorithm/pmc07072997-214-29-39
Average 90 stars, based on 1 article reviews
Conjugate Gradient, supplied by Accelrys, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/conjugate+gradient+cg+algorithm/conjugate+gradient+algorithm/pmc07072997-214-29-39
Average 90 stars, based on 1 article reviews
conjugate gradient - by Bioz Stars,
2026-11
90/100 stars
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other:Article Title: Exhaustive de novo design of low-molecular-weight fragments against the ATP-binding site of DNA-gyrase. Article Snippet: We present a de novo design approach to generating small fragments in the DNA-gyrase ATP-binding site using the computational drug design platform SkelGen.. We have generated an exhaustive number of structural possibilities, which were subsequently filtered for site complementarity and synthetic tractability.. A number of known active fragments are found, but most of the species created are potentially novel and could be valuable for further elaboration and development into lead-like structures. Article Title: Absolute free energies of binding of peptide analogs to the HIV-1 protease from molecular dynamics simulations. Article Snippet: The constants of binding of five peptide analogs to the active site of the HIV-1 aspartic-protease are calculated based on a novel sampling scheme that is efficient and does not introduce any approximations in addition to the energy function used to describe the system.. The results agree with experiments.. The squared correlation coefficient of the calculated vs. the measured values is 0.79. Article Title: Exploring the Photodynamic Properties of Two Antiproliferative Benzodiazopyrrole Derivatives Article Snippet: The resulting species were built and subjected to molecular mechanic (MM) energy minimization (ε = 80 × r) until the maximum RMS derivative was less than 0.001 kcal/Å, using Conjugate Gradient as minimization algorithm (Discovery Studio 2017; Dassault Systèmes BIOVIA, San Diego, 2017) [ ]. Article Title: NMR Solution Conformations and Interactions of Integrin αLβ2 Cytoplasmic Tails Article Snippet: The model structure was further energyminimized to relieve short inter-atomic contacts using conjugate gradient protocol, force field cvff, Article Title: Design and activity of cationic fullerene derivatives as inhibitors of acetylcholinesterase. Article Snippet: Four different regioisomers of cationic bis-N,N-dimethylfulleropyrrolidinium salts have been prepared and evaluated as inhibitors of the enzymatic activity of acetylcholinesterase.. These fullerene-based derivatives were found to be noncompetitive inhibitors of acetylthiocholine hydrolysis.. Molecular modelling was used to describe the possible interactions between the fullerene cage and the amino acids surrounding the cavity of the enzyme. Article Title: Solid–Solid Transition between Hydrated Racemic Compound and Anhydrous Conglomerate in Na-Ibuprofen: A Combined X-ray Diffraction, Solid-State NMR, Calorimetric, and Computational Study Article Snippet: A combined X-ray diffraction (XRD), solid state nuclear magnetic resonance (SSNMR), differential scanning calorimetry (DSC), and modeling approach has been applied to study the solid−solid transition of ibuprofen sodium salt between the hydrated racemic compound (RS-H) and the anhydrous conglomerate (RS-A).. For comparison, the dihydrate → anhydrous transformation of the sodium salt of the pure S-enantiomer of ibuprofen was also investigated by means of SSNMR and DSC.. All the solid state studies indicate that the RS-H → RS-A transition is fully reversible under different experimental conditions [temperature, pressure (ambient and vacuum), and type of atmosphere (N2, air, and static dry by P2O5)]. Article Title: Virtual screening and synthesis of new chemical scaffolds as VEGFR-2 kinase inhibitors. Article Snippet: ▼ Background: VEGFR-2 tyrosine kinase inhibitors are currently receiving high interest in drug discovery process as anticancer agents.. We have used virtual screening techniques in order to discover new scaff olds that can be used for developing new VEGFR-2 kinase inhibitors.. Method: Similarity ensemble approach was used to reduce the chemical space of ZINC database to select a subset of compounds. Article Title: Receptor flexibility in de novo ligand design and docking. Article Snippet: Hydrogen atoms were added to the structures using the |