Related references
Note: Only part of the references are listed.TeraChem: A graphical processing unit-acceleratedelectronic structure package forlarge-scaleab initio molecular dynamics
Stefan Seritan et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2021)
Comparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane
Lea M. Ibele et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
First-Principles Nonadiabatic Dynamics Simulation of Azobenzene Photodynamics in Solutions
Ruibin Liang
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Electrostatic Control of Photoisomerization in Channelrhodopsin 2
Ruibin Liang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)
Protein confinement fine-tunes aggregation-induced emission in human serum albumin
Ruibin Liang et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)
Surface hopping methods for nonadiabatic dynamics in extended systems
Linjun Wang et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2020)
Hole-hole Tamm-Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation
Christoph Bannwarth et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units
Stefan Seritan et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Ab Initio Nonadiabatic Molecular Dynamics with Hole-Hole Tamm-Dancoff Approximated Density Functional Theory
Jimmy K. Yu et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
SSAIMS-Stochastic-Selection Ab Initio Multiple Spawning for Efficient Nonadiabatic Molecular Dynamics
Basile F. E. Curchod et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2020)
Nonadiabatic Dynamics Simulation of the Wavelength-Dependent Photochemistry of Azobenzene Excited to the nπ* and ππ* Excited States
Jimmy K. Yu et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)
Spectral Tuning and Photoisomerization Efficiency in Push-Pull Azobenzenes: Designing Principles
Flavia Aleotti et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2020)
Multidimensional Potential Energy Surfaces Resolved at the RASPT2 Level for Accurate Photoinduced Isomerization Dynamics of Azobenzene
Flavia Aleotti et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Restoring Vision to the Blind with Chemical Photoswitches
Ivan Tochitsky et al.
CHEMICAL REVIEWS (2018)
In Vivo Photopharmacology
Katharina Hull et al.
CHEMICAL REVIEWS (2018)
Ab Initio Nonadiabatic Quantum Molecular Dynamics
Basile F. E. Curchod et al.
CHEMICAL REVIEWS (2018)
The role of sphingolipids in psychoactive drug use and addiction
Liubov S. Kalinichenko et al.
JOURNAL OF NEURAL TRANSMISSION (2018)
Probing Ion Channel Structure and Function Using Light-Sensitive Amino Acids
Viktoria Klippenstein et al.
TRENDS IN BIOCHEMICAL SCIENCES (2018)
Azobenzene as a photoregulator covalently attached to RNA: a quantum mechanics/molecular mechanics-surface hopping dynamics study
Padmabati Mondal et al.
CHEMICAL SCIENCE (2018)
Photoswitchable Antimetabolite for Targeted Photoactivated Chemotherapy
Carlo Matera et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)
Pharmacotherapy for Neuropathic Pain: A Review
Diego Fornasari
PAIN AND THERAPY (2017)
Strategies for the photo-control of endogenous protein activity
Katherine E. Brechun et al.
CURRENT OPINION IN STRUCTURAL BIOLOGY (2017)
Theory and Simulation of the Ultrafast Double-Bond lsomerization of Biological Chromophores
Samer Gozem et al.
CHEMICAL REVIEWS (2017)
How Photoisomerization Drives Peptide Folding and Unfolding: Insights from QM/MM and MM Dynamics Simulations
Shu-Hua Xia et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2016)
Azobenzene photocontrol of peptides and proteins
Robert J. Mart et al.
CHEMICAL COMMUNICATIONS (2016)
Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans-Protonated Schiff Base
Lihong Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2016)
Local Density Fluctuations Predict Photoisomerization Quantum Yield of Azobenzene-Modified DNA
Addie Kingsland et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
A Roadmap to Success in Photopharmacology
Johannes Broichhagen et al.
ACCOUNTS OF CHEMICAL RESEARCH (2015)
ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB
James A. Maier et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
In Search of an Efficient Photoswitch for Functional RNA: Design Principles from a Microscopic Analysis of Azobenzene-linker-RNA Dynamics with Different Linkers
Padmabati Mondal et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2015)
The Great Escape; the Hallmarks of Resistance to Antiangiogenic Therapy
Judy R. van Beijnum et al.
PHARMACOLOGICAL REVIEWS (2015)
Lipid14: The Amber Lipid Force Field
Callum J. Dickson et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Complex Frequency-Dependent Polarizability through the p -> pi* Excitation Energy of Azobenzene Molecules by a Combined Charge-Transfer and Point-Dipole Interaction Model
Shokouh Haghdani et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2014)
How to control proteins with light in living systems
Arnaud Gautier et al.
NATURE CHEMICAL BIOLOGY (2014)
Reversible Photocontrol of Biological Systems by the Incorporation of Molecular Photoswitches
Wiktor Szymanski et al.
CHEMICAL REVIEWS (2013)
Generating Efficient Quantum Chemistry Codes for Novel Architectures
Alexey V. Titov et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation
Peter Eastman et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Targeting cancer metabolism: a therapeutic window opens
Matthew G. Vander Heiden
NATURE REVIEWS DRUG DISCOVERY (2011)
Software News and Update AutoDock Vina: Improving the Speed and Accuracy of Docking with a New Scoring Function, Efficient Optimization, and Multithreading
Oleg Trott et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2010)
The UV absorption of nucleobases: semi-classical ab initio spectra simulations
Mario Barbatti et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
Ivan S. Ufimtsev et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Excited state dynamics with the direct trajectory surface hopping method: azobenzene and its derivatives as a case study
Giovanni Granucci et al.
THEORETICAL CHEMISTRY ACCOUNTS (2007)
Automatic atom type and bond type perception in molecular mechanical calculations
Junmei Wang et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2006)
Flexible simple point-charge water model with improved liquid-state properties
YJ Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Understanding the role of Leu22 variants in methotrexate resistance: comparison of wild-type and Leu22Arg variant mouse and human dihydrofolate reductase ternary crystal complexes with methotrexate and NADPH
V Cody et al.
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY (2005)
Development and testing of a general amber force field
JM Wang et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
The photoisomerization mechanism of azobenzene: A semiclassical simulation of nonadiabatic dynamics
C Ciminelli et al.
CHEMISTRY-A EUROPEAN JOURNAL (2004)
Nuclear dynamics near conical intersections in the adiabatic representation: I. The effects of local topography on interstate transitions
DR Yarkony
JOURNAL OF CHEMICAL PHYSICS (2001)
Ab initio multiple spawning:: Photochemistry from first principles quantum molecular dynamics
M Ben-Nun et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)