Atomistic simulations of chemical, biological and materials systems have become
increasingly precise and predictive owing to the development of accurate and efficient …

Lipid nanoparticle (LNP) is commonly used to deliver mRNA vaccines. Currently, LNP
optimization primarily relies on screening ionizable lipids by traditional experiments which …

Background Emesis is a complex physiological phenomenon that serves as a defense
against numerous toxins, stressful situations, adverse medication responses, chemotherapy …

We report the implementation of a multi-CPU and multi-GPU massively parallel platform
dedicated to the explicit inclusion of nuclear quantum effects (NQEs) in the Tinker-HP …

We have recently proposed a new unified theoretical scheme (the “middle” scheme) for
thermostat algorithms for efficient and accurate configurational sampling of the canonical …

Electrocatalytic carbon dioxide reduction reaction (CO2RR) has been recognized as a
promising route to convert carbon emissions to high‐value chemicals and fuels. Significant …

We present a series of new implementations that we recently introduced in COBRAMM, the
open‐source academic software developed in our group. The goal of these implementations …

Carbon-carbon bond forming reactions are essential transformations in natural product
biosynthesis. During de novo fatty acid and polyketide biosynthesis, β-ketoacyl-acyl carrier …

Abstract Coronavirus disease 2019 (COVID-19) has created a global human health crisis
and economic setbacks. Lack of specific therapeutics and limited treatment options against …

Imaginary-time path integral (PI) is a rigorous quantum mechanical tool to compute static
properties at finite temperatures. However, the stiff nature of the internal PI modes poses a …