Computational Chemistry

Peptide models XXIII. Conformational model for polar side-chain containing amino acid residues: A comprehensive analysis of RHF, DFT, and MP2 properties of HCO-L-SER-NH2

Computational Chemistry / Quantum Chemistry / Amino Acid Profile / THEORETICAL AND COMPUTATIONAL CHEMISTRY

A precise boundary element method for macromolecular transport properties

Chemistry / Computational Chemistry / Public Domain / Boundary Element Methods / Transport Properties / Program Development / Fortran / Boundary Element Method / Surface Area / Rigid Body / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Boundary Condition / Numerical Solution / Program Development / Fortran / Boundary Element Method / Surface Area / Rigid Body / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Boundary Condition / Numerical Solution

A precise boundary element method for macromolecular transport properties

Chemistry / Computational Chemistry / Public Domain / Boundary Element Methods / Transport Properties / Program Development / Fortran / Boundary Element Method / Surface Area / Rigid Body / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Boundary Condition / Numerical Solution / Program Development / Fortran / Boundary Element Method / Surface Area / Rigid Body / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Boundary Condition / Numerical Solution

Basis‐set completeness profiles in two dimensions

Computational Chemistry / Visualization / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Two Dimensions / Completeness

Randomized tree construction algorithm to explore energy landscapes

Algorithms / Computational Chemistry / Molecular Dynamics Simulation / Computational Biology / Monte Carlo Methods / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Protein Conformation / Alanine / Monte Carlo Method / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Protein Conformation / Alanine / Monte Carlo Method

Energy-based prediction of amino acid-nucleotide base recognition

Thermodynamics / Computational Chemistry / Water / Computational Biology / DNA / Proteins / Amino Acids / Hydrogen Bonding / Amino Acid Profile / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Protein Binding / Nucleotides / Proteins / Amino Acids / Hydrogen Bonding / Amino Acid Profile / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Protein Binding / Nucleotides

Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallel ab initio HF/MP2, DFT, and polarizable molecular mechanics study

Thermodynamics / Computational Chemistry / Molecular Mechanics / Mathematical Computing / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Molecular Conformation / Glycine / Alanine / Molecular Conformation / Glycine / Alanine

Protein Design Based on Parallel Dimensional Reduction

Computational Chemistry / Combinatorial Optimization / Protein Folding / Protein Design / Proteins / THEORETICAL AND COMPUTATIONAL CHEMISTRY / High performance computer / Dimerization / THEORETICAL AND COMPUTATIONAL CHEMISTRY / High performance computer / Dimerization

Regiospecific nucleophilic substitution in 2,3,4,5,6-pentafluorobiphenyl as model compound for supramolecular systems. Theoretical study of transition states and energy profiles, evidence for tetrahedral SN2 mechanism

Computational Chemistry / Inorganic Chemistry / Organic Chemistry / Fluorine Chemistry / Group

Peptide models XXIII. Conformational model for polar side-chain containing amino acid residues: A comprehensive analysis of RHF, DFT, and MP2 properties of HCO-L-SER-NH2

Computational Chemistry / Quantum Chemistry / Amino Acid Profile / THEORETICAL AND COMPUTATIONAL CHEMISTRY

Comparison of atomic charges derived via different procedures

Computational Chemistry / THEORETICAL AND COMPUTATIONAL CHEMISTRY

Cyclic α-Amino Acids via Enantioselective Metal-Catalyzed Cascade Reactions of Dienamides in Supercritical Carbon Dioxide

Analytical Chemistry / Computational Chemistry / Quantum Chemistry / Inorganic Chemistry / Organic Chemistry / Physical Chemistry / Crystallography / Medicinal Chemistry / Polymer Chemistry / Reaction Mechanisms / Green Chemistry / Structure / Biosensors / Supramolecular Chemistry / Electrochemistry / Catalysis / Kinetics / Photochemistry / Spectroscopy / Mass Spectrometry / Self Assembly / Nanotechnology / Biological Chemistry / Pharmaceutical Chemistry / Surface Chemistry / Ionic Liquids / Biocatalysis / Ab initio calculations / Sensors / Scientific / Educational / Density Functional Theory / Combinatorial Chemistry / Colloids / Macromolecules / Interfaces / Proteins / CHEMICAL SCIENCES / Supercritical carbon dioxide / Crystal Structures / BioSensors / Combinatorial / Physical Chemistry / Crystallography / Medicinal Chemistry / Polymer Chemistry / Reaction Mechanisms / Green Chemistry / Structure / Biosensors / Supramolecular Chemistry / Electrochemistry / Catalysis / Kinetics / Photochemistry / Spectroscopy / Mass Spectrometry / Self Assembly / Nanotechnology / Biological Chemistry / Pharmaceutical Chemistry / Surface Chemistry / Ionic Liquids / Biocatalysis / Ab initio calculations / Sensors / Scientific / Educational / Density Functional Theory / Combinatorial Chemistry / Colloids / Macromolecules / Interfaces / Proteins / CHEMICAL SCIENCES / Supercritical carbon dioxide / Crystal Structures / BioSensors / Combinatorial

Interactive quantum chemistry: A divide-and-conquer ASED-MO method

Computational Chemistry / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Linear scaling / Divide and Conquer

Block-adaptive quantum mechanics: An adaptive divide-and-conquer approach to interactive quantum chemistry

Algorithms / Computational Chemistry / Quantum Theory / Adaptive / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Divide and Conquer

Optically switchable transistor via energy-level phototuning in a bicomponent organic semiconductor

Biochemistry / Thermodynamics / Chemistry / Computational Chemistry / Physical Chemistry / Theoretical Chemistry / Crystallography / Materials Chemistry / Medicinal Chemistry / Green Chemistry / Supramolecular Chemistry / Electrochemistry / Catalysis / Kinetics / Photochemistry / Spectroscopy / Nuclear Magnetic Resonance / Quantum Mechanics / Environmental Chemistry / Nanotechnology / Chemical Biology / Nuclear Chemistry / Bioinorganic Chemistry / Surface Chemistry / Nature / Bioorganic Chemistry / Pharmaceuticals / Salt / Elements / Combinatorial Chemistry / Stereochemistry / Analytical / Reduction / CHEMICAL SCIENCES / Infrared / Ion / Mole / Chemical Industry / Spectrometry / Chemical Reaction / Oxidation / Reaction Mechanism / Molecule / Complex / Ionic / Theoretical Chemistry / Crystallography / Materials Chemistry / Medicinal Chemistry / Green Chemistry / Supramolecular Chemistry / Electrochemistry / Catalysis / Kinetics / Photochemistry / Spectroscopy / Nuclear Magnetic Resonance / Quantum Mechanics / Environmental Chemistry / Nanotechnology / Chemical Biology / Nuclear Chemistry / Bioinorganic Chemistry / Surface Chemistry / Nature / Bioorganic Chemistry / Pharmaceuticals / Salt / Elements / Combinatorial Chemistry / Stereochemistry / Analytical / Reduction / CHEMICAL SCIENCES / Infrared / Ion / Mole / Chemical Industry / Spectrometry / Chemical Reaction / Oxidation / Reaction Mechanism / Molecule / Complex / Ionic

Peptide models XXIII. Conformational model for polar side-chain containing amino acid residues: A comprehensive analysis of RHF, DFT, and MP2 properties of HCO-L-SER-NH2

Computational Chemistry / Quantum Chemistry / Amino Acid Profile / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Jcc

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