相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods
Manoj K. Kesharwani et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Native like helices in a specially designed beta peptide in the gas phase
Franziska Schubert et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Long-range correlation energy calculated from coupled atomic response functions
Alberto Ambrosetti et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Validation Challenge of Density-Functional Theory for Peptides-Example of Ac-Phe-Ala5-LysH
Mariana Rossi et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2014)
Comprehensive Analysis of Energy Minima of the 20 Natural Amino Acids
Yongna Yuan et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2014)
Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories
Amir Karton et al.
THEORETICAL CHEMISTRY ACCOUNTS (2014)
How Cations Change Peptide Structure
Carsten Baldauf et al.
CHEMISTRY-A EUROPEAN JOURNAL (2013)
Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment
Vincenzo Barone et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Impact of Vibrational Entropy on the Stability of Unsolvated Peptide Helices with Increasing Length
Mariana Rossi et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2013)
Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar
Igor Ying Zhang et al.
NEW JOURNAL OF PHYSICS (2013)
Gas-phase structures and thermochemistry of neutral histidine and its conjugated acid and base
Vanessa Riffet et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Ab initio MO Theory - An Important Tool in Foldamer Research: Prediction of Helices in Oligomers of ω-Amino Acids
Carsten Baldauf et al.
HELVETICA CHIMICA ACTA (2012)
Investigation on transition States of [Alanine+M2+] (M = Ca, Cu, and Zn) complexes: A quantum chemical study
Nidhi Vyas et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2012)
A density functional and quantum Monte Carlo study of glutamic acid in vacuo and in a dielectric continuum medium
Franca Maria Floris et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Potential Energy Surface and Matrix Isolation FT-IR Study of Isoleucine
Bram Boeckx et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Experimental and Theoretical Observation of Different Intramolecular H-bonds in Lysine Conformations
Bram Boeckx et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2012)
Water Adsorption at Two Unsolvated Peptides with a Protonated Lysine Residue: From Self-Solvation to Solvation
Sucismita Chutia et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2012)
Gas phase basicities of polyfunctional molecules. Part 3: Amino acids
Guy Bouchoux
MASS SPECTROMETRY REVIEWS (2012)
Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
Xinguo Ren et al.
NEW JOURNAL OF PHYSICS (2012)
The ORCA program system
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Metal Toxicity at the Synapse: Presynaptic, Postsynaptic, and Long-Term Effects
Sanah Sadiq et al.
JOURNAL OF TOXICOLOGY (2012)
A novel calcium-binding site of von Willebrand factor A2 domain regulates its cleavage by ADAMTS13
Minyun Zhou et al.
BLOOD (2011)
Conformation effects on the molecular orbitals of serine
Wang Ke-Dong et al.
CHINESE PHYSICS B (2011)
Free gold clusters: beyond the static, monostructure description
Elizabeth C. Beret et al.
FARADAY DISCUSSIONS (2011)
Calculated Vertical Ionization Energies of the Common α-Amino Acids in the Gas Phase and in Solution
David M. Close
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Density Functional Theory Study of Conformation-Dependent Properties of Neutral and Radical Cationic L-Tyrosine and L-Tryptophan
K. Y. Baek et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Interaction studies of cysteine with Li+, Na+, K+, Be2+, mg2+, and Ca2+ metal cation complexes
R. Shankar et al.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY (2011)
Acid-base thermochemistry of gaseous oxygen and sulfur substituted amino acids (Ser, Thr, Cys, Met)
Vanessa Riffet et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Unraveling the Stability of Polypeptide Helices: Critical Role of van derWaals Interactions
Alexandre Tkatchenko et al.
PHYSICAL REVIEW LETTERS (2011)
Comprehensive computational study of gas-phase conformations of neutral, protonated and deprotonated glutamic acids
Lingbiao Meng et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2011)
Open Babel: An open chemical toolbox
Noel M. O'Boyle et al.
JOURNAL OF CHEMINFORMATICS (2011)
Docking of calcium ions in proteins with flexible side chains and deformable backbones
Ricky C. K. Cheng et al.
EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS (2010)
Lowest-Lying Conformers of Alanine: Pushing Theory to Ascertain Precise Energetics and Semiexperimental Re Structures
Heather M. Jaeger et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
The gas phase conformers and vibrational spectra of valine, leucine and isoleucine: An ab initio study
Supaporn Dokmaisrijan et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2010)
Investigation of Conformation-Dependent Properties of L-Phenylalanine in Neutral and Radical Cations by Using a Density Functional Taking into Account Noncovalent Interactions
K. Y. Baek et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Glycine and Its Hydrated Complexes: A Matrix Isolation Infrared Study
Clifton Espinoza et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Secondary Structure of Ac-Alan-LysH+ Polyalanine Peptides (n=5, 10, 15) in Vacuo: Helical or Not?
Mariana Rossi et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
Role of excited-state hydrogen detachment and hydrogen-transfer processes for the excited-state deactivation of an aromatic dipeptide: N-acetyl tryptophan methyl amide
Dorit Shemesh et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Ab initio molecular simulations with numeric atom-centered orbitals
Volker Blum et al.
COMPUTER PHYSICS COMMUNICATIONS (2009)
An experimental and theoretical study of alkali metal cation/methionine interactions
P. B. Armentrout et al.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY (2009)
Extensive Conformational Searches of 13 Representative Dipeptides and an Efficient Method for Dipeptide Structure Determinations Based on Amino Acid Conformers
Wenbo Yu et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions
V. Havu et al.
JOURNAL OF COMPUTATIONAL PHYSICS (2009)
The ab initio assigning of the vibrational probing modes of tryptophan: linear shifting of approximate anharmonic frequencies vs. multiplicative scaling of harmonic frequencies
Martin Kabelac et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
Alexandre Tkatchenko et al.
PHYSICAL REVIEW LETTERS (2009)
An exploration of conformational search of leucine molecule and their vibrational spectra in gas phase using ab initio methods
Amareshwar Kumar Rai et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2009)
Heavy metal ions are potent inhibitors of protein folding
Sandeep K. Sharma et al.
BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS (2008)
Gas phase infrared spectra of nonaromatic amino acids
Rolf Linder et al.
CHEMICAL PHYSICS LETTERS (2008)
Exchange frequency in replica exchange molecular dynamics
Daniel Sindhikara et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Structural differences between Pb2+- and Ca2+-binding sites in proteins:: Implications with respect to toxicity
Michael Kirberger et al.
JOURNAL OF INORGANIC BIOCHEMISTRY (2008)
Experimental and theoretical studies of sodium cation interactions with the acidic amino acids and their amide derivatives
A. L. Heaton et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Structural and energetic properties of -amino acids: a first principles density functional study
Shyam Kishor et al.
MOLECULAR PHYSICS (2008)
Mid-IR spectra of different conformers of phenylalanine in the gas phase
G. von Helden et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Conformational analysis of arginine in gas phase -: A strategy for scanning the potential energy surface effectively
Sebastian Schlund et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
Revealing the multiple structures of serine
Susana Blanco et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2007)
Gas phase interaction of L-proline with Be2+, Mg2+ and Ca2+ ions:: a computational study
G. J. Fleming et al.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY (2007)
Ab initio studies of aspartic acid conformers in gas phase and in solution
Mingliang Chen et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
DFT studies using supercells and projector-augmented waves for structure, energetics, and dynamics of glycine, alanine, and cysteine
R. Maul et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Canonical sampling through velocity rescaling
Giovanni Bussi et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Relative calcium-binding strengths of amino acids determined using the kinetic method
Yen-Peng Ho et al.
RAPID COMMUNICATIONS IN MASS SPECTROMETRY (2007)
A matrix isolation study on Ac-Gly-NHMe and Ac-L-Ala-NHMe, the simplest chiral and achiral building blocks of peptides and proteins
Gabor Pohl et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Comment on: Estimating the Hartree-Fock limit from finite basis set calculations [Jensen F (2005) Theor Chem Acc 113, 267]
A Karton et al.
THEORETICAL CHEMISTRY ACCOUNTS (2006)
Systematic ab initio studies of the conformers and conformational distribution of gas-phase tyrosine -: art. no. 134313
ML Zhang et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
First principle computational study on the full conformational space of L-proline diamides
MA Sahai et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Ab initio simulations of protein-folding pathways by molecular dynamics with the united-residue model of polypeptide chains
A Liwo et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)
The regulatory roles of metal ions (M+/2+ = Li+, Na+, K+, Be2+, Mg2+, and Ca2+) and water molecules in stabilizing the zwitterionic form of glycine derivatives
HQ Ai et al.
NEW JOURNAL OF CHEMISTRY (2005)
Parallel tempering: Theory, applications, and new perspectives
DJ Earl et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
MMTSB Tool Set: enhanced sampling and multiscale modeling methods for applications in structural biology
M Feig et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2004)
Potential energy surface study on glycine, alanine and their zwitterionic forms
P Selvarengan et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2004)
Asparagine - ab initio structural analyses
M Rassolian et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2003)
Fingerprint IR spectroscopy to probe amino acid conformations in the gas phase
JM Bakker et al.
PHYSICAL REVIEW LETTERS (2003)
Exploratory conformational analysis of N-acetyl-L-tryptophan-N-methylamide.: An ab initio study
ML Ceci et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2003)
Polarizable atomic multipole water model for molecular mechanics simulation
PY Ren et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2003)
Conformers of gaseous proline
E Czinki et al.
CHEMISTRY-A EUROPEAN JOURNAL (2003)
Experimental studies of peptide bonds:: Identification of the C7eq conformation of the alanine dipeptide analog N-acetyl-alanine N-methylamide from torsion-rotation interactions
RJ Lavrich et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Atoms-in-molecules study of the genetically encoded amino acids. II. Computational study of molecular geometries
CF Matta et al.
PROTEINS-STRUCTURE FUNCTION AND GENETICS (2002)
An exploratory ab initio study of the full conformational space of N-acetyl-L-cysteine-N-methylamide
MA Zamora et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2001)
Gradients in the ab initio scalar zeroth-order regular approximation (ZORA) approach
JH van Lenthe et al.
CHEMICAL PHYSICS LETTERS (2000)