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Find my institution Log In Journal of Chemical Information and Modeling ACS Publications …
Find my institution Log In Journal of Chemical Information and Modeling ACS Publications …
Modern alchemical free energy methods for drug discovery explained
DM York - ACS Physical Chemistry Au, 2023 - ACS Publications
This Perspective provides a contextual explanation of the current state-of-the-art alchemical
free energy methods and their role in drug discovery as well as highlights select emerging …
free energy methods and their role in drug discovery as well as highlights select emerging …
Democratic regression in comparative perspective: scope, methods, and causes
L Diamond - Democratic Regressions in Asia, 2022 - taylorfrancis.com
Between 1974 and 2005, a majority of states became democratic for the first time in history.
However, a global democratic recession began in 2006 and has persisted–and deepened …
However, a global democratic recession began in 2006 and has persisted–and deepened …
On the Power and Challenges of Atomistic Molecular Dynamics to Investigate RNA Molecules
RNA molecules play a vital role in biological processes within the cell, with significant
implications for science and medicine. Notably, the biological functions exerted by specific …
implications for science and medicine. Notably, the biological functions exerted by specific …
Computer-aided design of RNA-targeted small molecules: A growing need in drug discovery
In recent years, researchers have identified certain RNAs as druggable targets for small
molecules to treat several human pathologies. However, these regulatory RNAs are …
molecules to treat several human pathologies. However, these regulatory RNAs are …
Combined QM/MM, machine learning path integral approach to compute free energy profiles and kinetic isotope effects in RNA cleavage reactions
We present a fast, accurate, and robust approach for determination of free energy profiles
and kinetic isotope effects for RNA 2′-O-transphosphorylation reactions with inclusion of …
and kinetic isotope effects for RNA 2′-O-transphosphorylation reactions with inclusion of …
Functional Nucleic Acid Enzymes: Nucleic Acid-Based Catalytic Factories
M Yang, Y **e, L Zhu, X Li, W Xu - Acs Catalysis, 2024 - ACS Publications
Biocatalysis plays a vital role in the operations of all living organisms, which is usually
thought to be mediated by protein enzymes. However, the pioneering discovery of self …
thought to be mediated by protein enzymes. However, the pioneering discovery of self …
Development of range-corrected deep learning potentials for fast, accurate quantum mechanical/molecular mechanical simulations of chemical reactions in solution
We develop a new deep potential─ range correction (DPRc) machine learning potential for
combined quantum mechanical/molecular mechanical (QM/MM) simulations of chemical …
combined quantum mechanical/molecular mechanical (QM/MM) simulations of chemical …
Covid vs. democracy: India's illiberal remedy
R Mukherji - Journal of Democracy, 2020 - muse.jhu.edu
The world's largest democracy is sliding toward competitive authoritarianism, and the covid-
19 pandemic has sped it along the way. In responding to the virus, Prime Minister Narendra …
19 pandemic has sped it along the way. In responding to the virus, Prime Minister Narendra …
Simulation-Guided Conformational Space Exploration to Assess Reactive Conformations of a Ribozyme
S Forget, M Juillé, E Duboué-Dijon… - Journal of Chemical …, 2024 - ACS Publications
Self-splicing ribozymes are small ribonucleic acid (RNA) enzymes that catalyze their own
cleavage through a transphosphoesterification reaction. While this process is involved in …
cleavage through a transphosphoesterification reaction. While this process is involved in …