Quantum mechanics of proteins in explicit water: The role of plasmon-like solute-solvent interactions

Reliable and practical computational description of molecular crystal polymorphs

(2019) Johannes Hoja et al.   Science Advances

The spatial range of protein hydration

(2018) Filip Persson et al.   JOURNAL OF CHEMICAL PHYSICS

Salt-induced Long-to-Short Range Orientational Transition in Water

(2018) Julien Duboisset et al.   PHYSICAL REVIEW LETTERS

Developing a molecular dynamics force field for both folded and disordered protein states

(2018) Paul Robustelli et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Strong Local-Field Enhancement of the Nonlinear Soft-Mode Response in a Molecular Crystal

(2017) Giulia Folpini et al.   PHYSICAL REVIEW LETTERS

Nanoscale π–π stacked molecules are bound by collective charge fluctuations

(2017) Jan Hermann et al.   Nature Communications

Anesthetic Alterations of Collective Terahertz Oscillations in Tubulin Correlate with Clinical Potency: Implications for Anesthetic Action and Post-Operative Cognitive Dysfunction

(2017) Travis J. A. Craddock et al.   Scientific Reports

Water Determines the Structure and Dynamics of Proteins

(2016) Marie-Claire Bellissent-Funel et al.   CHEMICAL REVIEWS

Communication: Charge-population based dispersion interactions for molecules and materials

(2016) Martin Stöhr et al.   JOURNAL OF CHEMICAL PHYSICS

How quantum entanglement in DNA synchronizes double-strand breakage by type II restriction endonucleases

(2016) P. Kurian et al.   JOURNAL OF THEORETICAL BIOLOGY

Discriminating between Metallic and Semiconducting Single-Walled Carbon Nanotubes Using Physisorbed Adsorbates: Role of Wavelike Charge-Density Fluctuations

(2016) Wang Gao et al.   PHYSICAL REVIEW LETTERS

Wavelike charge density fluctuations and van der Waals interactions at the nanoscale

(2016) Alberto Ambrosetti et al.   SCIENCE

Perspective: Watching low-frequency vibrations of water in biomolecular recognition by THz spectroscopy

(2015) Yao Xu et al.   JOURNAL OF CHEMICAL PHYSICS

Structural Ensembles of Intrinsically Disordered Proteins Depend Strongly on Force Field: A Comparison to Experiment

(2015) Sarah Rauscher et al.   Journal of Chemical Theory and Computation

Water Dispersion Interactions Strongly Influence Simulated Structural Properties of Disordered Protein States

(2015) Stefano Piana et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Going clean: structure and dynamics of peptides in the gas phase and paths to solvation

(2015) Carsten Baldauf et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H+vs. Ac-Lys-Ala19 + H+ and the current reach of DFT

(2015) Franziska Schubert et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Possible role of electrodynamic interactions in long-distance biomolecular recognition

(2015) Jordane Preto et al.   PHYSICAL REVIEW E

Signature properties of water: Their molecular electronic origins

(2015) Vlad P. Sokhan et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

van der Waals dispersion interactions in molecular materials: beyond pairwise additivity

(2015) Anthony M. Reilly et al.   Chemical Science

Understanding Molecular Crystals with Dispersion-Inclusive Density Functional Theory: Pairwise Corrections and Beyond

(2014) Leeor Kronik et al.   ACCOUNTS OF CHEMICAL RESEARCH

Long-range correlation energy calculated from coupled atomic response functions

(2014) Alberto Ambrosetti et al.   JOURNAL OF CHEMICAL PHYSICS

Balanced Protein–Water Interactions Improve Properties of Disordered Proteins and Non-Specific Protein Association

(2014) Robert B. Best et al.   Journal of Chemical Theory and Computation

Parameterization of the DFTB3 Method for Br, Ca, Cl, F, I, K, and Na in Organic and Biological Systems

(2014) Maximilian Kubillus et al.   Journal of Chemical Theory and Computation

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

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

Validation Challenge of Density-Functional Theory for Peptides—Example of Ac-Phe-Ala5-LysH+

(2014) Mariana Rossi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems

(2014) Alberto Ambrosetti et al.   Journal of Physical Chemistry Letters

Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal

(2014) Anthony M. Reilly et al.   PHYSICAL REVIEW LETTERS

Optical measurements of long-range protein vibrations

(2014) Gheorghe Acbas et al.   Nature Communications

Intermolecular potentials and the accurate prediction of the thermodynamic properties of water

(2013) I. Shvab et al.   JOURNAL OF CHEMICAL PHYSICS

Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem

(2013) Alexandre Tkatchenko et al.   JOURNAL OF CHEMICAL PHYSICS

Impact of Vibrational Entropy on the Stability of Unsolvated Peptide Helices with Increasing Length

(2013) Mariana Rossi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electronically Coarse-Grained Model for Water

(2013) A. Jones et al.   PHYSICAL REVIEW LETTERS

Long-range protein-water dynamics in hyperactive insect antifreeze proteins

(2013) K. Meister et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Scaling laws for van der Waals interactions in nanostructured materials

(2013) Vivekanand V. Gobre et al.   Nature Communications

Parametrization and Benchmark of DFTB3 for Organic Molecules

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

Optimizing Solute–Water van der Waals Interactions To Reproduce Solvation Free Energies

(2012) Paul S. Nerenberg et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

(2011) Michael Gaus et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

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

Unraveling the Stability of Polypeptide Helices: Critical Role of van der Waals Interactions

(2011) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

How Fast-Folding Proteins Fold

(2011) K. Lindorff-Larsen et al.   SCIENCE

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

Atomic-Level Characterization of the Structural Dynamics of Proteins

(2010) D. E. Shaw et al.   SCIENCE

The intermolecular stretching vibration mode in water isotopes investigated with broadband terahertz time-domain spectroscopy

(2009) Hiroyuki Yada et al.   CHEMICAL PHYSICS LETTERS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS