Near UV-Visible electronic absorption originating from charged amino acids in a monomeric protein

Correction to “Convergence of Excitation Energies in Mixed Quantum and Classical Solvent: Comparison of Continuum and Point Charge Models”

(2017) Makenzie R. Provorse et al.   JOURNAL OF PHYSICAL CHEMISTRY B

How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-Methyltransferase

(2016) Heather J. Kulik et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Proton Transfer and Structure-Specific Fluorescence in Hydrogen Bond-Rich Protein Structures

(2016) Dorothea Pinotsi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Intrinsically disordered proteins in cellular signalling and regulation

(2015) Peter E. Wright et al.   NATURE REVIEWS MOLECULAR CELL BIOLOGY

Classification of Intrinsically Disordered Regions and Proteins

(2014) Robin van der Lee et al.   CHEMICAL REVIEWS

Multi-scale modeling of electronic spectra of three aromatic amino acids: importance of conformational averaging and explicit solute–solvent interactions

(2014) Petr Štěpánek et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Solvatochromic probe in molecular solvents: implicit versus explicit solvent model

(2014) Andrzej Eilmes   THEORETICAL CHEMISTRY ACCOUNTS

Protein amyloids develop an intrinsic fluorescence signature during aggregation

(2013) Fiona T. S. Chan et al.   ANALYST

Reversible Phenol Oxidation and Reduction in the Structurally Well-Defined 2-Mercaptophenol-α3C Protein

(2013) Cecilia Tommos et al.   BIOCHEMISTRY

A Label-Free, Quantitative Assay of Amyloid Fibril Growth Based on Intrinsic Fluorescence

(2013) Dorothea Pinotsi et al.   CHEMBIOCHEM

On the Metric of Charge Transfer Molecular Excitations: A Simple Chemical Descriptor

(2013) Ciro A. Guido et al.   Journal of Chemical Theory and Computation

The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules

(2013) Christine M. Isborn et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein

(2012) Christine M. Isborn et al.   Journal of Chemical Theory and Computation

Parallel variable selection of molecular dynamics clusters as a tool for calculation of spectroscopic properties

(2012) Jiří Kessler et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Arginine and Glutamate-rich 1 (ARGLU1) Interacts with Mediator Subunit 1 (MED1) and Is Required for Estrogen Receptor-mediated Gene Transcription and Breast Cancer Cell Growth

(2011) Dingxiao Zhang et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

A Qualitative Index of Spatial Extent in Charge-Transfer Excitations

(2011) Tangui Le Bahers et al.   Journal of Chemical Theory and Computation

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Conformational dependence of the electronic coupling for hole transfer between adenine and tryptophan

(2011) Cristina Butchosa et al.   Computational and Theoretical Chemistry

How Donor−Bridge−Acceptor Energetics Influence Electron Tunneling Dynamics and Their Distance Dependences

(2010) Oliver S. Wenger   ACCOUNTS OF CHEMICAL RESEARCH

Nucleic acid charge transfer: Black, white and gray

(2010) Ravindra Venkatramani et al.   COORDINATION CHEMISTRY REVIEWS

Structural aspects of the solvation shell of lysine and acetylated lysine: A Car–Parrinello and classical molecular dynamics investigation

(2009) V. Carnevale et al.   JOURNAL OF CHEMICAL PHYSICS

Solution-state characteristics of the ultraviolet A-induced visible fluorescence from proteins

(2008) Purnananda Guptasarma   ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS

GAS, a new glutamate-rich protein, interacts differentially with SRCs and is involved in oestrogen receptor function

(2008) Jing Liang et al.   EMBO REPORTS

Excitation energies in density functional theory: An evaluation and a diagnostic test

(2008) Michael J. G. Peach et al.   JOURNAL OF CHEMICAL PHYSICS

Spectroscopic Studies of Solutes in Aqueous Solution

(2008) Bing-hua Chai et al.   JOURNAL OF PHYSICAL CHEMISTRY A

TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes:  Conventional versus Long-Range Hybrids

(2007) Denis Jacquemin et al.   Journal of Chemical Theory and Computation