Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective
出版年份 2017 全文链接
标题
Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective
作者
关键词
-
出版物
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 38, Issue 29, Pages 2459-2474
出版商
Wiley
发表日期
2017-08-25
DOI
10.1002/jcc.24904
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。- The long-range convergence of the energetic properties of the water monomer in bulk water at room temperature
- (2017) Stuart J. Davie et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Partitioning dynamic electron correlation energy: Viewing Møller-Plesset correlation energies through Interacting Quantum Atom (IQA) energy partitioning
- (2016) James L. McDonagh et al. CHEMICAL PHYSICS LETTERS
- Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities
- (2016) Fernando José Holguín-Gallego et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Toward amino acid typing for proteins in FFLUX
- (2016) Timothy L. Fletcher et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Exponential Relationships Capturing Atomistic Short-Range Repulsion from the Interacting Quantum Atoms (IQA) Method
- (2016) Alex L. Wilson et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Molecular simulation by knowledgeable quantum atoms
- (2016) Paul L A Popelier PHYSICA SCRIPTA
- Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)
- (2016) Peter Maxwell et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The effect of chirality and steric hindrance on intrinsic backbone conformational propensities: tools for protein design
- (2016) Matthew Carter Childers et al. PROTEIN ENGINEERING DESIGN & SELECTION
- The prediction of topologically partitioned intra-atomic and inter-atomic energies by the machine learning method kriging
- (2016) Peter Maxwell et al. THEORETICAL CHEMISTRY ACCOUNTS
- Partitioning the DFT exchange-correlation energy in line with the interacting quantum atoms approach
- (2016) E. Francisco et al. THEORETICAL CHEMISTRY ACCOUNTS
- Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns
- (2015) Maximillian J. S. Phipps et al. CHEMICAL SOCIETY REVIEWS
- Does Fluorine Participate in Halogen Bonding?
- (2015) Kiamars Eskandari et al. CHEMISTRY-A EUROPEAN JOURNAL
- QCTFF: On the construction of a novel protein force field
- (2015) Paul L. A. Popelier INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field
- (2015) Michael J. Robertson et al. Journal of Chemical Theory and Computation
- Physics-Based Potentials for the Coupling between Backbone- and Side-Chain-Local Conformational States in the United Residue (UNRES) Force Field for Protein Simulations
- (2015) Adam K. Sieradzan et al. Journal of Chemical Theory and Computation
- Transferable atoms: an intra-atomic perspective through the study of homogeneous oligopeptides
- (2015) Peter Maxwell et al. MOLECULAR PHYSICS
- Revisiting Lewis dot structure weightings: a pair density perspective
- (2015) David Ferro-Costas et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Atomic decomposition of conceptual DFT descriptors: application to proton transfer reactions
- (2015) Ricardo Inostroza-Rivera et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Transferable kriging machine learning models for the multipolar electrostatics of helical deca-alanine
- (2015) Timothy L. Fletcher et al. THEORETICAL CHEMISTRY ACCOUNTS
- Dynamical correlation within the Interacting Quantum Atoms method through coupled cluster theory
- (2015) Rodrigo Chávez-Calvillo et al. Computational and Theoretical Chemistry
- Correct folding of an α-helix and a β-hairpin using a polarized 2D torsional potential
- (2015) Ya Gao et al. Scientific Reports
- The dipeptide conformations of all twenty amino acid types in the context of biosynthesis
- (2015) Robert P. Bywater et al. SpringerPlus
- Hydrogen-hydrogen interaction in planar biphenyl: A theoretical study based on the interacting quantum atoms and Hirshfeld atomic energy partitioning methods
- (2014) Kiamars Eskandari et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Comprehensive Analysis of Energy Minima of the 20 Natural Amino Acids
- (2014) Yongna Yuan et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Residue-Specific Force Field Based on the Protein Coil Library. RSFF1: Modification of OPLS-AA/L
- (2014) Fan Jiang et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Entropy reduction in unfolded peptides (and proteins) due to conformational preferences of amino acid residues
- (2014) Reinhard Schweitzer-Stenner et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Density functional theory and Bader's atoms-in-molecules theory: towards a vivid dialogue
- (2014) Vincent Tognetti et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Nature versus design: the conformational propensities of d-amino acids and the importance of side chain chirality
- (2014) Clare-Louise Towse et al. PROTEIN ENGINEERING DESIGN & SELECTION
- Cover Picture: (Chem. Eur. J. 1/2014)
- (2013) CHEMISTRY-A EUROPEAN JOURNAL
- Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach
- (2013) José Manuel Guevara-Vela et al. CHEMISTRY-A EUROPEAN JOURNAL
- Congested molecules. Where is the steric repulsion? An analysis of the electron density by the method of interacting quantum atoms
- (2013) Jan Dillen INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Using Molecular Models To Show Steric Clash in Peptides: An Illustration of Two Disallowed Regions in the Ramachandran Diagram
- (2013) Christopher J. Halkides JOURNAL OF CHEMICAL EDUCATION
- Improvement of the Treatment of Loop Structures in the UNRES Force Field by Inclusion of Coupling between Backbone- and Side-Chain-Local Conformational States
- (2013) Paweł Krupa et al. Journal of Chemical Theory and Computation
- On the Physical Nature of Halogen Bonds: A QTAIM Study
- (2013) Olga A. Syzgantseva et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Physical Nature of Interactions in ZnII Complexes with 2,2′-Bipyridyl: Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Noncovalent Interactions (NCI), and Extended Transition State Coupled with Natural Orbitals for Chemical Valence (ETS-NOCV) Comparative Studies
- (2013) Ignacy Cukrowski et al. JOURNAL OF PHYSICAL CHEMISTRY A
- New Insights in Atom-Atom Interactions for Future Drug Design
- (2012) Paul Popelier CURRENT TOPICS IN MEDICINAL CHEMISTRY
- Intrinsic Energy Landscapes of Amino Acid Side-Chains
- (2012) Xiao Zhu et al. Journal of Chemical Information and Modeling
- A consistent description of HYdrogen bond and DEhydration energies in protein–ligand complexes: methods behind the HYDE scoring function
- (2012) Nadine Schneider et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- The intrinsic conformational features of amino acids from a protein coil library and their applications in force field development
- (2012) Fan Jiang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The Nature of the Interaction of Organoselenium Molecules with Diiodine
- (2011) Timur I. Madzhidov et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Conformational propensities and residual structures in unfolded peptides and proteins
- (2011) Reinhard Schweitzer-Stenner Molecular BioSystems
- Structure of the gas-phase glycine tripeptide
- (2010) Dimitrios Toroz et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
- (2010) Albert P. Bartók et al. PHYSICAL REVIEW LETTERS
- Distribution of Conformations Sampled by the Central Amino Acid Residue in Tripeptides Inferred From Amide I Band Profiles and NMR Scalar Coupling Constants
- (2009) Reinhard Schweitzer-Stenner JOURNAL OF PHYSICAL CHEMISTRY B
- Are Current Molecular Dynamics Force Fields too Helical?
- (2008) Robert B. Best et al. BIOPHYSICAL JOURNAL
- Is Alanine Dipeptide a Good Model for Representing the Torsional Preferences of Protein Backbones?
- (2008) Michael Feig Journal of Chemical Theory and Computation
- Steric repulsions, rotation barriers, and stereoelectronic effects: A real space perspective
- (2008) A. Martín Pendás et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- The intrinsic conformational propensities of the 20 naturally occurring amino acids and reflection of these propensities in proteins
- (2008) D. A. C. Beck et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Revisiting the Ramachandran plot: Hard-sphere repulsion, electrostatics, and H-bonding in the α-helix
- (2003) Bosco K. Ho et al. PROTEIN SCIENCE
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started