Mechanisms, Challenges, and Opportunities of Dual Ni/Photoredox-Catalyzed C(sp2)-C(sp3) Cross-Couplings [0.03%]
双Ni/光氧化还原催化C(sp2)-C(sp3)交叉偶联的机制、挑战和机遇
Mingbin Yuan,Osvaldo Gutierrez
Mingbin Yuan
The merging of photoredox and nickel catalysis has revolutionized the field of C-C cross-coupling. However, in comparison to the development of synthetic methods, detailed mechanistic investigations of these catalytic systems are lagging. T...
From quantum-derived principles underlying cysteine reactivity to combating the COVID-19 pandemic [0.03%]
从量子衍生的半胱氨酸反应性原理到抗击COVID-19疫情
Karine Mazmanian,Ting Chen,Karen Sargsyan et al.
Karine Mazmanian et al.
The COVID-19 pandemic poses a challenge in coming up with quick and effective means to counter its cause, the SARS-CoV-2. Here, we show how the key factors governing cysteine reactivity in proteins derived from combined quantum mechanical/c...
Gaussian accelerated molecular dynamics (GaMD): principles and applications [0.03%]
高斯加速分子动力学(GaMD)：原理与应用
Jinan Wang,Pablo R Arantes,Apurba Bhattarai et al.
Jinan Wang et al.
Gaussian accelerated molecular dynamics (GaMD) is a robust computational method for simultaneous unconstrained enhanced sampling and free energy calculations of biomolecules. It works by adding a harmonic boost potential to smooth biomolecu...
Development and application of quantum mechanics/molecular mechanics methods with advanced polarizable potentials [0.03%]
具有先进极化势的量子力学/分子力学方法的发展与应用
Jorge Nochebuena,Sehr Naseem-Khan,G Andrés Cisneros
Jorge Nochebuena
Quantum mechanics/molecular mechanics (QM/MM) simulations are a popular approach to study various features of large systems. A common application of QM/MM calculations is in the investigation of reaction mechanisms in condensed-phase and bi...
Insights into the Binding of Intrinsically Disordered Proteins from Molecular Dynamics Simulation [0.03%]
从分子动力学模拟中获得关于固有无序蛋白结合的见解
Christopher M Baker,Robert B Best
Christopher M Baker
Intrinsically disordered proteins (IDPs) are a class of protein that, in the native state, possess no well-defined secondary or tertiary structure, existing instead as dynamic ensembles of conformations. They are biologically important, wit...
Łukasz Nierzwicki,Pablo Ricardo Arantes,Aakash Saha et al.
Łukasz Nierzwicki et al.
Allostery is a fundamental property of proteins, which regulates biochemical information transfer between spatially distant sites. Here, we report on the critical role of molecular dynamics (MD) simulations in discovering the mechanism of a...
Bridging chromatin structure and function over a range of experimental spatial and temporal scales by molecular modeling [0.03%]
通过分子建模在实验空间和时间尺度上连接染色质结构和功能
Stephanie Portillo-Ledesma,Tamar Schlick
Stephanie Portillo-Ledesma
Chromatin structure, dynamics, and function are being intensely investigated by a variety of methods, including microscopy, X-ray diffraction, nuclear magnetic resonance, biochemical crosslinking, chromosome conformation capture, and comput...
Lucas J Karas,Chia-Hua Wu,Ranjita Das et al.
Lucas J Karas et al.
Hydrogen bonding principles are at the core of supramolecular design. This overview features a discussion relating molecular structure to hydrogen bond strengths, highlighting the following electronic effects on hydrogen bonding: electroneg...
Eran Eyal,Anindita Dutta,Ivet Bahar
Eran Eyal
Recent years have seen a significant increase in the number of computational studies that adopted network models for investigating biomolecular systems dynamics and interactions. In particular, elastic network models have proven useful in e...
David S Cerutti,David A Case
David S Cerutti
The structures of biological macromolecules would not be known to their present extent without X-ray crystallography. Most simulations of globular proteins in solution begin by surrounding the crystal structure of the monomer in a bath of w...