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。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)
How Cations Change Peptide Structure
Carsten Baldauf et al.
CHEMISTRY-A EUROPEAN JOURNAL (2013)
To milliseconds and beyond: challenges in the simulation of protein folding
Thomas J. Lane et al.
CURRENT OPINION IN STRUCTURAL BIOLOGY (2013)
Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem
Alexandre Tkatchenko et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins
Yue Shi 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)
Free Energies of Binding from Large-Scale First-Principles Quantum Mechanical Calculations: Application to Ligand Hydration Energies
Stephen J. Fox et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2013)
Density Functional Theory Study of β-Hairpins in Antiparallel β-Sheets, a New Classification Based upon H-Bond Topology
Dipankar Roy et al.
BIOCHEMISTRY (2012)
Challenges for Density Functional Theory
Aron J. Cohen et al.
CHEMICAL REVIEWS (2012)
Conformational Preferences of Gas-Phase Helices: Experiment and Theory Struggle to Agree: The Seven-Residue Peptide Ac-Phe-(Ala)5-Lys-H+
Yaoming Xie et al.
CHEMISTRY-A EUROPEAN JOURNAL (2012)
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)
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)
Globule to Helix Transition in Sodiated Polyalanines
Jonathan K. Martens et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (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)
Accurate and Efficient Method for Many-Body van der Waals Interactions
Alexandre Tkatchenko et al.
PHYSICAL REVIEW LETTERS (2012)
Collective many-body van der Waals interactions in molecular systems
Robert A. DiStasio et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2012)
O(N) methods in electronic structure calculations
D. R. Bowler et al.
REPORTS ON PROGRESS IN PHYSICS (2012)
The Protein-Folding Problem, 50 Years On
Ken A. Dill et al.
SCIENCE (2012)
Compact Folding of Isolated Four-Residue Neutral Peptide Chains: H-Bonding Patterns and Entropy Effects
Richard J. Plowright et al.
CHEMPHYSCHEM (2011)
Electrostatic embedding in large-scale first principles quantum mechanical calculations on biomolecules
Stephen J. Fox et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals
Noa Marom et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Number of Solution States of Bradykinin from Ion Mobility and Mass Spectrometry Measurements
Nicholas A. Pierson et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
Unraveling the Stability of Polypeptide Helices: Critical Role of van derWaals Interactions
Alexandre Tkatchenko et al.
PHYSICAL REVIEW LETTERS (2011)
Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures
Biswajit Santra et al.
PHYSICAL REVIEW LETTERS (2011)
Hydrogen Bonding Cooperativity in polyQ beta-Sheets from First Principle Calculations
Giulia Rossetti et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (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)
Challenges in protein-folding simulations
Peter L. Freddolino et al.
NATURE PHYSICS (2010)
Effect of the surface on the secondary structure of soft landed peptide ions
Qichi Hu et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Theoretical spectroscopy of floppy peptides at room temperature. A DFTMD perspective: gas and aqueous phase
Marie-Pierre Gaigeot
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Ab initio molecular simulations with numeric atom-centered orbitals
Volker Blum et al.
COMPUTER PHYSICS COMMUNICATIONS (2009)
Spectroscopic studies of cold, gas-phase biomolecular ions
Thomas R. Rizzo et al.
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2009)
Density functional theory study of the conformational space of an infinitely long polypeptide chain
Joel Ireta et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Vibrational Spectra of Small Protonated Peptides from Finite Temperature MD Simulations and IRMPD Spectroscopy
A. Cimas et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions
V. Havu et al.
JOURNAL OF COMPUTATIONAL PHYSICS (2009)
Spectroscopy and conformational preferences of gas-phase helices
Jaime A. Stearns 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)
Potential-energy and free-energy surfaces of glycyl-phenylalanyl-alanine (GFA) tripeptide: Experiment and theory
Haydee Valdes et al.
CHEMISTRY-A EUROPEAN JOURNAL (2008)
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation
Berk Hess et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Vibrational spectroscopy and conformational structure of protonated polyalanine peptides isolated in the gas phase
Timothy D. Vaden et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field
Haydee Valdes et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit
Biswajit Santra et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Spectroscopic signatures of gas-phase helices:: Ac-Phe-(Ala)5-Lys-H+ and Ac-Phe-(Ala)10-Lys-H+
Jaime A. Stearns et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)
Canonical sampling through velocity rescaling
Giovanni Bussi et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Infrared spectroscopy in the gas and liquid phase from first principle molecular dynamics simulations: application to small peptides
Marie-Pierre Gaigeot et al.
MOLECULAR PHYSICS (2007)
Helices and sheets in vacuo
Martin F. Jarrold
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Infrared spectroscopy of proteins
Andreas Barth
BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS (2007)
Gas-phase infrared multiple photon dissociation spectroscopy of mass-selected molecular ions
Jos Oomens et al.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY (2006)
Introducing ONETEP: Linear-scaling density functional simulations on parallel computers
CK Skylaris et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Free electron laser-Fourier transform ion cyclotron resonance mass spectrometry facility for obtaining infrared multiphoton dissociation spectra of gaseous ions
JJ Valle et al.
REVIEW OF SCIENTIFIC INSTRUMENTS (2005)
What vibrations tell us about proteins
A Barth et al.
QUARTERLY REVIEWS OF BIOPHYSICS (2002)
Evaluation and reparametrization of the OPLS-AA force field for proteins via comparison with accurate quantum chemical calculations on peptides
GA Kaminski et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2001)
Metal-ion enhanced helicity in the gas phase
M Kohtani et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)
A systematic study of the vibrational free energies of polypeptides in folded and random states
BY Ma et al.
BIOPHYSICAL JOURNAL (2000)
分享论文
