The role of weak interactions in characterizing peptide folding preferences using a QTAIM interpretation of the Ramachandran plot (ϕ-ψ)

An exhaustive survey of regular peptide conformations using a new metric for backbone handedness (h)

(2017) Ranjan V. Mannige   PeerJ

11- cis retinal torsion: A QTAIM and stress tensor analysis of the S 1 excited state

(2016) Julio R. Maza et al.   CHEMICAL PHYSICS LETTERS

A QTAIM and stress tensor investigation of the torsion path of a light-driven fluorene molecular rotary motor

(2016) Ming Xing Hu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Differential evolution for protein folding optimization based on a three-dimensional AB off-lattice model

(2016) Borko Bošković et al.   JOURNAL OF MOLECULAR MODELING

Quantifying the Distribution of the Stoichiometric Composition of Anticancer Peptide Lycosin-I on the Lipid Membrane with Single Molecule Spectroscopy

(2016) Huaxin Tan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Biphenyl: A stress tensor and vector-based perspective explored within the quantum theory of atoms in molecules

(2015) Samantha Jenkins et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Stability of Complex Biomolecular Structures: van der Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects

(2015) Mariana Rossi et al.   Journal of Physical Chemistry Letters

A survey of the venom of the spider Lycosa vittata by biochemical, pharmacological and transcriptomic analyses

(2015) Fan Zhang et al.   TOXICON

Quantum topology phase diagrams for thecis- andtrans-isomers of the cyclic contryphan-Sm peptide

(2014) Fernando A. Figueredo et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications

(2014) Michael Gaus et al.   Journal of Chemical Theory and Computation

The response of the electronic structure to electronic excitation and double bond torsion in fulvene: a combined QTAIM, stress tensor and MO perspective

(2014) Samantha Jenkins et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Geometry motivated alternative view on local protein backbone structures

(2013) Jan Zacharias et al.   PROTEIN SCIENCE

A Novel Spider Peptide Toxin Suppresses Tumor Growth Through Dual Signaling Pathways

(2012) Z. Liu et al.   CURRENT MOLECULAR MEDICINE

Parametrization and Benchmark of DFTB3 for Organic Molecules

(2012) Michael Gaus et al.   Journal of Chemical Theory and Computation

PEP-FOLD: an updated de novo structure prediction server for both linear and disulfide bonded cyclic peptides

(2012) P. Thevenet et al.   NUCLEIC ACIDS RESEARCH

Understanding the Dynamics Behind the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor

(2010) Andranik Kazaryan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Redrawing the Ramachandran plot after inclusion of hydrogen-bonding constraints

(2010) L. L. Porter et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Bond Paths Are Not Chemical Bonds

(2009) Richard F. W. Bader   JOURNAL OF PHYSICAL CHEMISTRY A

PEP-FOLD: an online resource for de novo peptide structure prediction

(2009) J. Maupetit et al.   NUCLEIC ACIDS RESEARCH