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Computer Simulation (Latest Articles)
Latest indexed articles for 'Computer Simulation'
Articles 181 to 190 of 200:
The molecular evolution of HIV-1 protease simulated at atomic detail.
30 Aug 2009 
Progress in understanding protein folding allows to simulate, with atomic detail, the evolution of amino-acid sequences folding to a given native conformation. A particularly attractive example is the HIV-1 protease, main target of therapies to ...
rec_pub_19296455-the-molecular-evolution-hiv-1-protease-simulated-atomic-detail.htm
A coarse-grained potential for fold recognition and molecular dynamics simulations of proteins.
30 Aug 2009 A coarse-grained potential for protein simulations and fold ranking is presented. The potential is based on a two-point model of individual amino acids and a specific implementation of hydrogen bonding. Parameters are determined for distance ...
rec_pub_19291741-a-coarse-grained-potential-fold-recognition-molecular-dynamics.htm
Multiple solvent crystal structures of ribonuclease A: an assessment of the method.
30 Aug 2009 The multiple solvent crystal structures (MSCS) method uses organic solvents to map the surfaces of proteins. It identifies binding sites and allows for a more thorough examination of protein plasticity and hydration than could be achieved by a ...
rec_pub_19291738-multiple-solvent-crystal-structures-ribonuclease-assessment-method.htm
Multiscale characterization of protein conformational ensembles.
30 Aug 2009 We propose a multiscale exploration method to characterize the conformational space populated by a protein at equilibrium. The method efficiently obtains a large set of equilibrium conformations in two stages: first exploring the entire space at a ...
rec_pub_19280604-multiscale-characterization-protein-conformational-ensembles.htm
30 Aug 2009 In this study, we developed a predictive program for Vibrio parahaemolyticus growth under various environmental conditions. Raw growth data was obtained with a V. parahaemolyticus O3:K6 strain cultured at a variety of broth temperatures, pH, and ...
rec_pub_19785287-development-predictive-program-vibrio-parahaemolyticus-growth-various.htm
30 Aug 2009 In this study, a HPA3NT3-analog (FKKLKKLFKKILKLK-NH2) peptide was designed. In this analog, two Trp residues (positions 12, 14) were replaced with Leu, and Arg and Asn (positions 3, 13) were replaced with Lys to investigate the role of amino acid ...
rec_pub_19642077-effect-leucine-lysine-substitution-antimicrobial-activity-evaluation.htm
30 Aug 2009 Most antimicrobial peptides exert their activity by interacting with bacterial membranes, thus perturbing their permeability. They are investigated as a possible solution to the insurgence of bacteria resistant to the presently available antibiotic ...
rec_pub_19455510-different-mechanisms-action-antimicrobial-peptides-insights.htm
Selective nanofiber deposition through field-enhanced electrospinning.
30 Aug 2009 In this paper, we demonstrate a nanofiber patterning technique using field-enhanced electrospinning. Polyethylene oxide (PEO) nanofibers were electrospun on an elastomeric substrate with gold-coated pyramidal protrusions with the majority of fibers ...
rec_pub_19705879-selective-nanofiber-deposition-field-enhanced-electrospinning.htm
Self-sustained motion of a train of haptotactic microcapsules.
30 Aug 2009 Using theory and simulation, we design a "train" of N microcapsules that undergoes self-sustained, directed motion along an adhesive surface in solution. The motion is initiated by the release of nanoparticles from a single "signaling" capsule at ...
rec_pub_19705878-self-sustained-motion-train-haptotactic-microcapsules.htm
Analyzing single-molecule manipulation experiments.
30 Aug 2009 Single-molecule manipulation studies can provide quantitative information about the physical properties of complex biological molecules without ensemble artifacts obscuring the measurements. We demonstrate computational techniques which aim at more ...
rec_pub_19479747-analyzing-single-molecule-manipulation-experiments.htm
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