Illuminating the dark conformational space of macrocycles using dominant rotors

A silicon–carbonyl complex stable at room temperature

(2020) Chelladurai Ganesamoorthy et al.   Nature Chemistry

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

(2019) Christoph Bannwarth et al.   Journal of Chemical Theory and Computation

Crystal Structures of Protein-Bound Cyclic Peptides

(2019) Alpeshkumar K. Malde et al.   CHEMICAL REVIEWS

Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations

(2019) Stefan Grimme   Journal of Chemical Theory and Computation

In-Peptide Synthesis of Imidazolidin-2-one Scaffolds, Equippable with Proteinogenic or Taggable/Linkable Side Chains, General Promoters of Unusual Secondary Structures

(2019) Rossella De Marco et al.   JOURNAL OF ORGANIC CHEMISTRY

Conformationally supple glucose monomers enable synthesis of the smallest cyclodextrins

(2019) Daiki Ikuta et al.   SCIENCE

Conformational Control of Macrocycles by Remote Structural Modification

(2019) Solomon D. Appavoo et al.   CHEMICAL REVIEWS

ESIgen: Electronic Supporting Information Generator for Computational Chemistry Publications

(2018) Jaime Rodríguez-Guerra Pedregal et al.   Journal of Chemical Information and Modeling

A new fundamental type of conformational isomerism

(2018) Peter J. Canfield et al.   Nature Chemistry

Electronic and steric control of n→π* interactions: stabilization of the α‐helix conformation without a hydrogen bond

(2018) Nicole A. Wenzell et al.   CHEMBIOCHEM

Effect of the solvent on the conformational behavior of the alanine dipeptide deduced from MD simulations

(2017) Jaime Rubio-Martinez et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Atropisomerism in Tertiary Biaryl 2-Amides: A Study of Ar–CO and Ar–Ar′ Rotational Barriers

(2017) Marianne Lorentzen et al.   JOURNAL OF ORGANIC CHEMISTRY

Probing Conformational Exchange Dynamics in a Short-Lived Protein Folding Intermediate by Real-Time Relaxation–Dispersion NMR

(2017) Rémi Franco et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Comprehensive computational design of ordered peptide macrocycles

(2017) Parisa Hosseinzadeh et al.   SCIENCE

Conformational Studies and Atropisomerism Kinetics of the ALK Clinical Candidate Lorlatinib (PF-06463922) and Desmethyl Congeners

(2016) Jeff Elleraas et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

What is NBO analysis and how is it useful?

(2016) F. Weinhold et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Oxadiazole grafts in peptide macrocycles

(2016) John R. Frost et al.   Nature Chemistry

Macrocycles: lessons from the distant past, recent developments, and future directions

(2015) Andrei K. Yudin   Chemical Science

Native proteins trap high-energy transit conformations

(2015) A. E. Brereton et al.   Science Advances

The nature of protein folding pathways

(2014) S. Walter Englander et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Complete integrin headpiece opening in eight steps

(2013) Jieqing Zhu et al.   JOURNAL OF CELL BIOLOGY

NBO 6.0: Natural bond orbital analysis program

(2013) Eric D. Glendening et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Discovery of [(2R,5R)-5-{[(5-Fluoropyridin-2-yl)oxy]methyl}-2-methylpiperidin-1-yl][5-methyl-2-(pyrimidin-2-yl)phenyl]methanone (MK-6096): A Dual Orexin Receptor Antagonist with Potent Sleep-Promoting Properties

(2012) Paul J. Coleman et al.   ChemMedChem

Reactivity of 1-aminoazetidine-2-carboxylic acid during peptide forming procedures: observation of an unusual variant of the hydrazino turn

(2012) Amandine Altmayer-Henzien et al.   TETRAHEDRON LETTERS

Helical Content of a β3-Octapeptide in Methanol: Molecular Dynamics Simulations Explain a Seeming Discrepancy between Conclusions Derived from CD and NMR Data

(2011) Damaris A. Niggli et al.   CHEMISTRY-A EUROPEAN JOURNAL

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Tripeptide Motifs in Biology: Targets for Peptidomimetic Design

(2011) Phuc Ung et al.   JOURNAL OF MEDICINAL CHEMISTRY

Assessing Atropisomer Axial Chirality in Drug Discovery and Development

(2011) Steven R. LaPlante et al.   JOURNAL OF MEDICINAL CHEMISTRY

Contemporary strategies for peptide macrocyclization

(2011) Christopher J. White et al.   Nature Chemistry

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Continuous surface charge polarizable continuum models of solvation. I. General formalism

(2010) Giovanni Scalmani et al.   JOURNAL OF CHEMICAL PHYSICS

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

π-Turns in proteins and peptides: Classification, conformation, occurrence, hydration and sequence

(2010) K.R. Rajashankar et al.   PROTEIN SCIENCE

The Challenge of Atropisomerism in Drug Discovery

(2009) Jonathan Clayden et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Stabilizing unusual conformations in small peptides and glucopeptides using a hydroxylated cyclobutane amino acid

(2009) Alberto Fernández-Tejada et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Small Molecule Conformational Preferences Derived from Crystal Structure Data. A Medicinal Chemistry Focused Analysis

(2008) Ken A. Brameld et al.   Journal of Chemical Information and Modeling

A Stable Silicon(0) Compound with a Si=Si Double Bond

(2008) Y. Wang et al.   SCIENCE

pi-Turns: types, systematics and the context of their occurrence in protein structures

(2008) Bhaskar Dasgupta et al.   BMC STRUCTURAL BIOLOGY