Chicago Center for Theoretical Chemistry

Arp (actin-related protein) 2/3 complex nucleates actin filament branches on the sides of preexisting actin filaments during cell and organelle movements. We used compute [...]

Single-molecule magnets (SMMs) are promising candidates for molecular-scale data storage and processing due to their strong magnetic anisotropy and long spin relaxation t [...]

Multiconfiguration pair-density functional theory (MC-PDFT) was proposed a decade ago, but it is still in the early stage of density functional development. MC-PDFT uses [...]

This study presents the impact of the side chains in 1-n-alkylimidazolium ionomers with varying side chain lengths (C_nH_2n+1 where n = 1, 4, 10, 16) [...]

Human voltage-gated proton (hHv1) channels are crucial for regulating essential biological processes such as immune cell respiratory burst, sperm capacitation, and cancer [...]

Systematic bottom-up coarse-graining (CG) of molecular systems provides a means to explore different coupled length and time scales while treating the molecular-scale phy [...]

The room temperature ionic liquid (RTIL) air–liquid interface plays an important role in many applications. Herein, we present molecular dynamics simulation results for t [...]

Ab initio molecular dynamics (AIMD) and quantum mechanics/molecular mechanics (QM/MM) methods are powerful tools for studying proton solvation, transfer, and transport pr [...]

Molecular dynamics simulation and enhanced free energy sampling are used to study hydrophobic solute transfer across the water–oil interface with explicit consideration o [...]

Lipid droplets (LDs) are intracellular organelles whose primary function is energy storage. Known to emerge from the endoplasmic reticulum (ER) bilayer, LDs have a unique [...]

The popular MARTINI coarse-grained model is used as a test case to analyze the adherence of top-down coarse-grained molecular dynamics models (i.e., models primarily para [...]

Transition state theory (TST) is widely employed for estimating the transition rate of a reaction when combined with free energy sampling techniques. A derivation of the [...]

For nearly the past 30 years, centroid molecular dynamics (CMD) has proven to be a viable classical-like phase space formulation for the calculation of quantum dynamical [...]

It has long been proposed that the hydrated excess proton in water (aka the solvated "hydronium" cation) likely has two limiting forms, that of the Eigen cation (H9< [...]

01 November 2021 | Chemistry | Article |

We present the active learning configuration interaction (ALCI) method for multiconfigurational calculations based on large active spaces. ALCI leverages the use of an ac [...]

Coarse-grained (CG) models parametrized using atomistic reference data, i.e., "bottom up" CG models, have proven useful in the study of biomolecules and other soft matter [...]

Classical molecular dynamics simulations are a versatile tool in the study of biomolecular systems, but they usually rely on a fixed bonding topology, precluding the expl [...]

In organic reactivity studies, quantum chemical calculations play a pivotal role as the foundation of understanding and machine learning model development. While prevalen [...]

Early-actinide-based (U, Np, and Pu) single-molecule magnets (SMMs) have yet to show magnetic properties similar to those of highly anisotropic lanthanide-based ones. How [...]

Atmospheric water harvesting utilizing nanoporous sorbent materials with suitable adsorption characteristics has recently emerged as a potential solution for the global w [...]

During the late stages of the HIV-1 lifecycle, immature virions are produced by the concerted activity of Gag polyproteins, primarily mediated by the capsid (CA) and spac [...]

The assembly and maturation of human immunodeficiency virus type 1 (HIV-1) require proteolytic cleavage of the Gag polyprotein. The rate-limiting step resides at the junc [...]

Pseudotetrahedral organometallic complexes containing chromium(IV) and aryl ligands have been experimentally identified as promising molecular qubit candidates. Here we p [...]

The “bottom-up” approach to coarse-graining, for building accurate and efficient computational models to simulate large-scale and complex phenomena and processes, is an i [...]

We have screened an array of 23 metals deposited onto the metal-organic framework (MOF) NU-1000 for propyne dimerization to hexadienes. By a first-of-its-kind study utili [...]