Meili Liu

• PostDoc at University of Miami FL

Calcium aluminosilicate (CAS) glasses serve as ideal model systems for understanding the composition-structure relationships underpinning the performance of supplementary cementitious materials (SCMs) due to their simpler chemistry and reduced phase heterogeneity. Here, we investigate the structure of a broad compositional range of CAS glasses, inc...

Years of massive applications of high-throughput atomistic modeling tools such as molecular docking and end-point free energy calculations in the drug industry and academic exploration have made them indispensable parts of hierarchical screening. While the similarities between host–guest and protein–ligand complexes lead to the direct extension of...

The dissolution of silicate glasses has implications in diverse fields ranging from the immobilization of radioactive waste to the development of sustainable alternatives to Portland cement. Here, we used ab initio molecular dynamics simulations biased with well-tempered metadynamics to study Si-O-T bridge dissociation in calcium aluminosilicate gl...

Accurate potential energy models of proteins must describe the many different types of noncovalent interactions that contribute to a protein’s stability and structure. Pi–pi contacts are ubiquitous structural motifs in all proteins, occurring between aromatic and nonaromatic residues and play a nontrivial role in protein folding and in the formatio...

Calcium aluminosilicate (CAS) glasses are ubiquitous in nature and play an important role in diverse technological applications ranging from structural glasses to sustainable cementitious materials. Understanding the relationship between the chemical composition and the structure of CAS glasses is an essential step towards optimizing their properti...

DeAMPylation, as a reversible reaction of AMPylation and mediated by the endoplasmic reticulum-localized enzyme FICD (filamentation induced by cAMP domain protein, also known as HYPE), is an important process in protein posttranslational modifications (PTMs). Elucidating the function and catalytic details of FICD is of vital importance to provide a...

Given the dwindling supply of traditional sources, the quest for discovering innovative and sustainable Supplementary Cementitious Materials (SCMs) - potential alternatives to Portland cement (PC) - is now more pressing than ever. Our ability to predict SCM reactivity, let alone optimize it, remains limited by our poor understanding of the basic m...

Interfaces, the boundary that separates two or more chemical compositions and/or phases of matter, alters basic chemical and physical properties including the thermodynamics of selectivity, transition states, and pathways of chemical reactions, nucleation events and phase growth, and kinetic barriers and mechanisms for mass transport and heat trans...

The generation of reference data for deep learning models is challenging for reactive systems, and more so for combustion reactions due to the extreme conditions that create radical species and alternative spin states during the combustion process. Here, we extend intrinsic reaction coordinate (IRC) calculations with ab initio MD simulations and no...

We report a new deep learning message passing network that takes inspiration from Newton's equations of motion to learn interatomic potentials and forces. With the advantage of directional information from trainable force vectors, and physics-infused operators that are inspired by Newtonian physics, the entire model remains rotationally equivariant...

Aqueous solutions of alkyl/alkaline metal and halide ions play a crucial functional role in biological systems such as proteins, membranes, and nucleic acids and for interfacial chemistry in geomedia and in the atmosphere. We present the MB-UCB many-body force field for monovalent and divalent ions that includes polarization, charge penetration to...

We report a new deep learning message passing network that takes inspiration from Newton's equations of motion to learn interatomic potentials and forces. With the advantage of directional information from trainable latent force vectors, and physics-infused operators that are inspired by the Newtonian physics, the entire model remains rotationally...

AMPylation is a prevalent posttranslational modification that involves the addition of adenosine monophosphate (AMP) to proteins. Exactly how Huntingtin-associated yeast-interacting protein E (HYPE), as the first human protein, is involved in the transformation of the AMP moiety to its substrate target protein (the endoplasmic reticulum chaperone b...

Many pairwise additive force fields are in active use for intrinsically disordered proteins (IDPs) and regions (IDRs), some of which modify energetic terms to improve the description of IDPs/IDRs but are largely in disagreement with solution experiments for the disordered states. This work considers a new direction—the connection to configurational...

The mechanistic role of adenine, which assists the catalytic activity of low-molecular weight phosphatases, has been investigated using ONIOM calculations. Results confirm the dephosphorylation step being the rate-limiting step. In the absence and presence of adenine, the energy barriers of the rate-limiting step are 16.0 kcal/mol and 14.3 kcal/mol...

Rotor molecules directed self−assembly and their electronic spectroscopy have become significant topics in chemistry or materials science. Herein simple linear rotors 2−phenylpyridine (oPP) and biphenyl (BP) are used to construct host−guest cocrystals by halogen bond and π−hole bond. The hexagonal cage−type and hexagonal channel−type host structure...

Bismuth-halide-based perovskites could be promising candidates for construction of lead-free and air-stable perovskites solar cells. Herein we report a simple strategy on the fabrication of the Ag3BiBr6 thin films. They were prepared by flexible spin-coating procedure and the solvent of N-butylamine is found to be critical to dissolving AgBr precur...

H2O2 is a green environment and potential energy material. Photocatalytic reduction of molecular oxygen to synthesis H2O2 is an eco-friendly strategy compared the anthraquinone method and H2/O2 directly synthesize. We proposed an oxygen-enriched carbon nitride polymer (OCN) models, which were proved easier to produce 1,4-endoperoxide species and ha...

Direct electrochemical shaping of metal surfaces into micro/nano-structures with desired functions is interesting and attractive. In this work, we employed square wave potential pulses (SWPP) to shape a smooth Cu surface into micro/nano-structures efficiently in a blank H2SO4 solution. Delightedly, we obtained Cu sub-micrometric islands on the surf...

Fe-Co-β zeolite was hydrothermally synthesized in the SiO2-Fe2O3-CoO-(TEA)2O-H2O-NH4F system.The structure and chemical composition of the products were characterized by X-ray diffraction，infrared spectroscopy，UV-Vis diffuse reflectance spectroscopy，thermogravimetry-differential thermal analysis，and scanning electron microscopy. The factors that af...