Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective

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