Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution
出版年份 2013 全文链接
标题
Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution
作者
关键词
-
出版物
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 15, Issue 19, Pages 7028
出版商
Royal Society of Chemistry (RSC)
发表日期
2013-02-13
DOI
10.1039/c3cp00057e
参考文献
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。- β-turn tendency in N-methylated peptides with dehydrophenylalanine residue: DFT study
- (2012) Aneta Buczek et al. BIOPOLYMERS
- Explicitly correlated Wn theory: W1-F12 and W2-F12
- (2012) Amir Karton et al. JOURNAL OF CHEMICAL PHYSICS
- Determination of Barrier Heights for Proton Exchange in Small Water, Ammonia, and Hydrogen Fluoride Clusters with G4(MP2)-Type, MPn, and SCS-MPn Procedures—A Caveat
- (2012) Amir Karton et al. Journal of Chemical Theory and Computation
- Improved Correlation Energy Extrapolation Schemes Based on Local Pair Natural Orbital Methods
- (2012) Dimitrios G. Liakos et al. JOURNAL OF PHYSICAL CHEMISTRY A
- The Effective Fragment Molecular Orbital Method for Fragments Connected by Covalent Bonds
- (2012) Casper Steinmann et al. PLoS One
- Spin-component-scaled electron correlation methods
- (2012) Stefan Grimme et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Theoretical study of the conformational energy hypersurface of cyclotrisarcosyl
- (2011) Maria A. Alvarez et al. CENTRAL EUROPEAN JOURNAL OF CHEMISTRY
- W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data
- (2011) Amir Karton et al. CHEMICAL PHYSICS LETTERS
- Effect of the damping function in dispersion corrected density functional theory
- (2011) Stefan Grimme et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections
- (2011) Sebastian Kozuch et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
- (2011) Lars Goerigk et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Recent developments and applications of the CHARMM force fields
- (2011) Xiao Zhu et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Gn theory
- (2011) Larry A. Curtiss et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- Assessing the Performance of Popular Quantum Mechanics and Molecular Mechanics Methods and Revealing the Sequence-Dependent Energetic Features Using 100 Tetrapeptide Models
- (2010) Jinliang Jiang et al. Journal of Chemical Theory and Computation
- Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
- (2010) Lars Goerigk et al. Journal of Chemical Theory and Computation
- Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar
- (2008) Kirk A. Peterson et al. JOURNAL OF CHEMICAL PHYSICS
- Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field
- (2008) Haydee Valdes et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Scope and limitations of the SCS-MP2 method for stacking and hydrogen bonding interactions
- (2008) Rafał A. Bachorz et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationPublish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn More