[HTML][HTML] The transformational role of GPU computing and deep learning in drug discovery
Deep learning has disrupted nearly every field of research, including those of direct
importance to drug discovery, such as medicinal chemistry and pharmacology. This …
importance to drug discovery, such as medicinal chemistry and pharmacology. This …
TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
TeraChem was born in 2008 with the goal of providing fast on‐the‐fly electronic structure
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
G Li Manni, I Fdez. Galván, A Alavi… - Journal of chemical …, 2023 - ACS Publications
The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
Electronic structure methods for the description of nonadiabatic effects and conical intersections
S Matsika - Chemical Reviews, 2021 - ACS Publications
Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore,
many theoretical developments have been made to properly describe them. Conical …
many theoretical developments have been made to properly describe them. Conical …
[HTML][HTML] TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units
Developed over the past decade, TeraChem is an electronic structure and ab initio
molecular dynamics software package designed from the ground up to leverage graphics …
molecular dynamics software package designed from the ground up to leverage graphics …
[HTML][HTML] Towards the engineering of a photon-only two-stroke rotary molecular motor
The rational engineering of photoresponsive materials, eg, light-driven molecular motors, is
a challenging task. Here, we use structure-related design rules to prepare a prototype …
a challenging task. Here, we use structure-related design rules to prepare a prototype …
[HTML][HTML] Resolving the ultrafast dynamics of the anionic green fluorescent protein chromophore in water
CM Jones, NH List, TJ Martínez - Chemical Science, 2021 - pubs.rsc.org
The chromophore of the green fluorescent protein (GFP) is critical for probing environmental
influences on fluorescent protein behavior. Using the aqueous system as a bridge between …
influences on fluorescent protein behavior. Using the aqueous system as a bridge between …
Variational density functional calculations of excited states: Conical intersection and avoided crossing in ethylene bond twisting
Theoretical studies of photochemical processes require a description of the energy surfaces
of excited electronic states, especially near degeneracies, where transitions between states …
of excited electronic states, especially near degeneracies, where transitions between states …
Steric and Electronic Origins of Fluorescence in GFP and GFP-like Proteins
CM Jones, NH List, TJ Martínez - Journal of the American …, 2022 - ACS Publications
Fluorescent proteins have become routine tools for biological imaging. However, their
nanosecond lifetimes on the excited state present computational hurdles to a full …
nanosecond lifetimes on the excited state present computational hurdles to a full …
Assessment of the Electron Correlation Treatment on the Quantum-Classical Dynamics of Retinal Protonated Schiff Base Models: XMS-CASPT2, RMS-CASPT2, and …
We compare the performance of three different multiconfigurational wave function-based
electronic structure methods and two implementations of the spin-restricted ensemble …
electronic structure methods and two implementations of the spin-restricted ensemble …