Surfactant-assisted synthesis of photocatalysts: Mechanism, synthesis, recent advances and environmental application
Q Liang, X Liu, G Zeng, Z Liu, L Tang, B Shao… - Chemical engineering …, 2019 - Elsevier
The presence of large amounts of contaminants in the environment would result in
ecological and health hazards. The photocatalytic technologies have been developed to use …
ecological and health hazards. The photocatalytic technologies have been developed to use …
Molecular basis of SARS-CoV-2 infection and rational design of potential antiviral agents: modeling and simulation approaches
A Frances-Monerris, C Hognon, T Miclot… - Journal of Proteome …, 2020 - ACS Publications
The emergence in late 2019 of the coronavirus SARS-CoV-2 has resulted in the
breakthrough of the COVID-19 pandemic that is presently affecting a growing number of …
breakthrough of the COVID-19 pandemic that is presently affecting a growing number of …
Modelling enzymatic mechanisms with QM/MM approaches: current status and future challenges
RP Magalhães, HS Fernandes… - Israel Journal of …, 2020 - Wiley Online Library
Quantum mechanics/molecular mechanics (QM/MM) methods are presently a well‐
established alternative for the study of enzymatic reaction mechanisms. They enable the …
established alternative for the study of enzymatic reaction mechanisms. They enable the …
Computer-aided understanding and engineering of enzymatic selectivity
L Wu, L Qin, Y Nie, Y Xu, YL Zhao - Biotechnology Advances, 2022 - Elsevier
Abstract Enzymes offering chemo-, regio-, and stereoselectivity enable the asymmetric
synthesis of high-value chiral molecules. Unfortunately, the drawback that naturally …
synthesis of high-value chiral molecules. Unfortunately, the drawback that naturally …
Physicochemical properties and photocatalytic activity of MoO3 nanostructures: Evaluation of structural, optical, vibrational, and morphological properties
A simple co-precipitation technique was adopted to prepare MoO 3 nanostructures using a
variety of surfactants, including SDS, PVP, and CTAB. The prepared samples were …
variety of surfactants, including SDS, PVP, and CTAB. The prepared samples were …
An integrated Markov state model and path metadynamics approach to characterize drug binding processes
Unveiling the mechanistic features of drug-target binding is of central interest in biophysics
and drug discovery. Herein, we address this challenge by combining two major …
and drug discovery. Herein, we address this challenge by combining two major …
Adaptive finite temperature string method in collective variables
K Zinovjev, I Tunon - The Journal of Physical Chemistry A, 2017 - ACS Publications
Here we present a modified version of the on-the-fly string method for the localization of the
minimum free energy path in a space of arbitrary collective variables. In the proposed …
minimum free energy path in a space of arbitrary collective variables. In the proposed …
Impact of Warhead Modulations on the Covalent Inhibition of SARS-CoV-2 Mpro Explored by QM/MM Simulations
The COVID-19 pandemic, caused by the severe acute respiratory syndrome coronavirus-2,
SARS-CoV-2, shows the need for effective antiviral treatments. Here, we present a …
SARS-CoV-2, shows the need for effective antiviral treatments. Here, we present a …
Free energy along drug-protein binding pathways interactively sampled in virtual reality
We describe a two-step approach for combining interactive molecular dynamics in virtual
reality (iMD-VR) with free energy (FE) calculation to explore the dynamics of biological …
reality (iMD-VR) with free energy (FE) calculation to explore the dynamics of biological …
Minimum Free Energy Pathways of Reactive Processes with Nudged Elastic Bands
The determination of minimum free energy pathways (MFEP) is one of the most widely used
strategies to study reactive processes. For chemical reactions in complex environments, the …
strategies to study reactive processes. For chemical reactions in complex environments, the …