☆ 4.5 Article

Effects of Enzyme-Ligand Interactions on the Photoisomerization of a Light-Regulated Chemotherapeutic Drug

JOURNAL OF PHYSICAL CHEMISTRY B (2022)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Chemistry, Multidisciplinary

TeraChem: A graphical processing unit-acceleratedelectronic structure package forlarge-scaleab initio molecular dynamics

Stefan Seritan et al.

Summary: TeraChem, founded in 2008, aims to provide fast electronic structure calculations for large biochemical systems using GPU acceleration. It offers various quantum chemistry applications including protein optimization, chemical discovery, and large-scale dynamics simulations.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2021)

添加到收藏夹

Article Chemistry, Physical

Comparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane

Lea M. Ibele et al.

Summary: The AIMS method simulates excited-state dynamics of molecular systems using TBFs, with the SSAIMS strategy aiming to limit TBFs and reduce computational cost while maintaining accuracy. Testing on three molecules showed that SSAIMS can accurately reproduce AIMS results at a lower cost, with the best results achieved through a stochastic-selection process based on overlap criteria.

JOURNAL OF CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Physical

First-Principles Nonadiabatic Dynamics Simulation of Azobenzene Photodynamics in Solutions

Ruibin Liang

Summary: The study used the hh-TDA-DFT/AIMS method to simulate the photodynamics of azobenzene in different solvents, revealing that S-2 excitation decreases the isomerization quantum yield. The solvent has minimal impact on reaction kinetics and quantum yields. The dynamics of the central torsion and angles of azobenzene play a critical role in determining the final product structure.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Electrostatic Control of Photoisomerization in Channelrhodopsin 2

Ruibin Liang et al.

Summary: Channelrhodopsin 2 (ChR2) is a commonly used tool in optogenetics, with the E123T mutant providing fast neuronal stimulation despite slower initial photoisomerization. The mutation alters the electric field around RPSB, affecting the photoisomerization mechanism. Ab initio nonadiabatic dynamics simulation predicts a red-shifted absorption spectrum and slowdown of photoisomerization in the mutant, while maintaining similar photoisomerization quantum yields as the wild-type.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

添加到收藏夹

Article Chemistry, Physical

Protein confinement fine-tunes aggregation-induced emission in human serum albumin

Ruibin Liang et al.

Summary: This study utilized ab initio simulations to investigate the AIE mechanism of two tetraphenylethylene derivatives in protein and aqueous solution environments, revealing that the protein environment can moderate certain non-radiative decay pathways. These findings expand the application of AIE to biological systems.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

添加到收藏夹

Review Chemistry, Multidisciplinary

Surface hopping methods for nonadiabatic dynamics in extended systems

Linjun Wang et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2020)

添加到收藏夹

Article Chemistry, Physical

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)

添加到收藏夹

Article Chemistry, Physical

TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units

Stefan Seritan et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

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)

添加到收藏夹

Article Chemistry, Physical

SSAIMS-Stochastic-Selection Ab Initio Multiple Spawning for Efficient Nonadiabatic Molecular Dynamics

Basile F. E. Curchod et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

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)

添加到收藏夹

Article Chemistry, Physical

Spectral Tuning and Photoisomerization Efficiency in Push-Pull Azobenzenes: Designing Principles

Flavia Aleotti et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2020)

添加到收藏夹

Article Chemistry, Physical

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)

添加到收藏夹

Review Chemistry, Multidisciplinary

Restoring Vision to the Blind with Chemical Photoswitches

Ivan Tochitsky et al.

CHEMICAL REVIEWS (2018)

添加到收藏夹

Review Chemistry, Multidisciplinary

In Vivo Photopharmacology

Katharina Hull et al.

CHEMICAL REVIEWS (2018)

添加到收藏夹

Review Chemistry, Multidisciplinary

Ab Initio Nonadiabatic Quantum Molecular Dynamics

Basile F. E. Curchod et al.

CHEMICAL REVIEWS (2018)

添加到收藏夹

Review Clinical Neurology

The role of sphingolipids in psychoactive drug use and addiction

Liubov S. Kalinichenko et al.

JOURNAL OF NEURAL TRANSMISSION (2018)

添加到收藏夹

Review Biochemistry & Molecular Biology

Probing Ion Channel Structure and Function Using Light-Sensitive Amino Acids

Viktoria Klippenstein et al.

TRENDS IN BIOCHEMICAL SCIENCES (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

Azobenzene as a photoregulator covalently attached to RNA: a quantum mechanics/molecular mechanics-surface hopping dynamics study

Padmabati Mondal et al.

CHEMICAL SCIENCE (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

Photoswitchable Antimetabolite for Targeted Photoactivated Chemotherapy

Carlo Matera et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)

添加到收藏夹

Review Clinical Neurology

Pharmacotherapy for Neuropathic Pain: A Review

Diego Fornasari

PAIN AND THERAPY (2017)

添加到收藏夹

Article Biochemistry & Molecular Biology

Strategies for the photo-control of endogenous protein activity

Katherine E. Brechun et al.

CURRENT OPINION IN STRUCTURAL BIOLOGY (2017)

添加到收藏夹

Review Chemistry, Multidisciplinary

Theory and Simulation of the Ultrafast Double-Bond lsomerization of Biological Chromophores

Samer Gozem et al.

CHEMICAL REVIEWS (2017)

添加到收藏夹

Article Chemistry, Multidisciplinary

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)

添加到收藏夹

Article Chemistry, Multidisciplinary

Azobenzene photocontrol of peptides and proteins

Robert J. Mart et al.

CHEMICAL COMMUNICATIONS (2016)

添加到收藏夹

Article Chemistry, Physical

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)

添加到收藏夹

Article Chemistry, Physical

Local Density Fluctuations Predict Photoisomerization Quantum Yield of Azobenzene-Modified DNA

Addie Kingsland et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)

添加到收藏夹

Review Chemistry, Multidisciplinary

A Roadmap to Success in Photopharmacology

Johannes Broichhagen et al.

ACCOUNTS OF CHEMICAL RESEARCH (2015)

添加到收藏夹

Article Chemistry, Physical

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)

添加到收藏夹

Article Chemistry, Physical

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)

添加到收藏夹

Review Pharmacology & Pharmacy

The Great Escape; the Hallmarks of Resistance to Antiangiogenic Therapy

Judy R. van Beijnum et al.

PHARMACOLOGICAL REVIEWS (2015)

添加到收藏夹

Article Chemistry, Physical

Lipid14: The Amber Lipid Force Field

Callum J. Dickson et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

添加到收藏夹

Article Chemistry, Physical

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)

添加到收藏夹

Review Biochemistry & Molecular Biology

How to control proteins with light in living systems

Arnaud Gautier et al.

NATURE CHEMICAL BIOLOGY (2014)

添加到收藏夹

Review Chemistry, Multidisciplinary

Reversible Photocontrol of Biological Systems by the Incorporation of Molecular Photoswitches

Wiktor Szymanski et al.

CHEMICAL REVIEWS (2013)

添加到收藏夹

Article Chemistry, Physical

Generating Efficient Quantum Chemistry Codes for Novel Architectures

Alexey V. Titov et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

添加到收藏夹

Article Chemistry, Physical

OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation

Peter Eastman et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

添加到收藏夹

Review Biotechnology & Applied Microbiology

Targeting cancer metabolism: a therapeutic window opens

Matthew G. Vander Heiden

NATURE REVIEWS DRUG DISCOVERY (2011)

添加到收藏夹

Article Chemistry, Multidisciplinary

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)

添加到收藏夹

Article Chemistry, Physical

The UV absorption of nucleobases: semi-classical ab initio spectra simulations

Mario Barbatti et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)

添加到收藏夹

Article Chemistry, Physical

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)

添加到收藏夹

Article Chemistry, Physical

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)

添加到收藏夹

Article Biochemical Research Methods

Automatic atom type and bond type perception in molecular mechanical calculations

Junmei Wang et al.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2006)

添加到收藏夹

Article Chemistry, Physical

Flexible simple point-charge water model with improved liquid-state properties

YJ Wu et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

添加到收藏夹

Article Biochemical Research Methods

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)

添加到收藏夹

Article Chemistry, Multidisciplinary

Development and testing of a general amber force field

JM Wang et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

添加到收藏夹

Article Chemistry, Multidisciplinary

The photoisomerization mechanism of azobenzene: A semiclassical simulation of nonadiabatic dynamics

C Ciminelli et al.

CHEMISTRY-A EUROPEAN JOURNAL (2004)

添加到收藏夹

Article Chemistry, Physical

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)

添加到收藏夹

Review Chemistry, Physical

Ab initio multiple spawning:: Photochemistry from first principles quantum molecular dynamics

M Ben-Nun et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2000)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.