This Perspective provides a contextual explanation of the current state-of-the-art alchemical free energy methods and their role in drug discovery as well as highlights select emerging technologies. The narrative attempts to answer basic questions about what goes on "under the hood" in free energy simulations and provide general guidelines for how to run simulations and analyze the results. It is the hope that this work will provide a valuable introduction to students and scientists in the field.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10683484 | PMC |
| http://dx.doi.org/10.1021/acsphyschemau.3c00033 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Improved Conductivity of 2D Perovskite Capping Layer for Realizing High-Performance 3D/2D Heterostructured Hole Transport Layer-Free Perovskite Photovoltaics.
ACS Nano
January 2025
Key Laboratory of Bioinorganic and Synthetic Chemistry of Ministry of Education, LIFM, School of Chemistry, IGCME, Sun Yat-Sen University, Guangzhou 510275, China.
Perovskite solar cells (PSCs) have emerged as low-cost photovoltaic representatives. Constructing three-dimensional (3D)/two-dimensional (2D) perovskite heterostructures has been shown to effectively enhance the efficiency and stability of PSCs. However, further enhancement of device performance is still largely limited by inferior conductivity of the 2D perovskite capping layer and its mismatched energy level with the 3D perovskite layer.
View Article and Find Full Text PDFIdentification of promising dipeptidyl peptidase-4 and protein tyrosine phosphatase 1B inhibitors from selected terpenoids through molecular modeling.
Bioinform Adv
December 2024
Structural and Computational Biology Group, Nutritional and Industrial Biochemistry Research Unit, Department of Biochemistry, College of Medicine, University of Ibadan, Ibadan 200005, Nigeria.
Motivation: Investigating novel drug-target interactions is crucial for expanding the chemical space of emerging therapeutic targets in human diseases. Herein, we explored the interactions of dipeptidyl peptidase-4 and protein tyrosine phosphatase 1B with selected terpenoids from African antidiabetic plants.
Results: Using molecular docking, molecular dynamics simulations, molecular mechanics with generalized Born and surface area solvation-free energy, and density functional theory analyses, the study revealed dipeptidyl peptidase-4 as a promising target.
Ferroelectric polarization is considered to be an effective strategy to improve the oxygen evolution reaction (OER) of photoelectrocatalysis. The primary challenge is to clarify how the polarization field controls the OER dynamic pathway at a molecular level. Here, electrochemical fingerprint tests were used, together with theoretical calculations, to systematically investigate the free energy change in oxo and hydroxyl intermediates on TiO-BaTiO core-shell nanowires (BTO@TiO) upon polarization in different pH environments.
View Article and Find Full Text PDFDifferent p-block elements induce C[111] octahedral distortion in titanium to generate an intense nonlinear effect.
Chem Sci
January 2025
Guangxi Key Laboratory of Electrochemical Energy Materials, School of Chemistry and Chemical Engineering, Guangxi University Nanning Guangxi 530004 China
Acentric crystalline materials are the cornerstone of numerous cutting-edge technologies and have been highly sought-after, but they are difficult to construct controllably. Herein, by introducing a new p-block element to break the symmetrical environment of the d transition metal in the centric matrix TiTeO, a novel acentric tellurite sulfate, namely Ti(TeO)(SO), was successfully constructed. In its structure, two types of p-block element-centered oxo-anionic groups, [TeO] and [SO], endow [TiO] with an out-of-center distortion along the local C[111] direction, which is rare in titanium oxides containing a lone-pair cation.
View Article and Find Full Text PDFPeritoneal chemotherapy delivery systems for ovarian cancer treatment: systematic review of animal models.
Front Oncol
January 2025
Departamento de Radiologia e Oncologia, Comprehensive Center for Precision Oncology (C2PO), Centro de Investigação Translacional em Oncologia (CTO), Instituto do Cancer do Estado de Sao Paulo, Hospital das Clinicas, Faculdade de Medicina, Universidade de Sao Paulo (HCFMUSP), Sao Paulo, SP, Brazil.
Introduction: Intraperitoneal chemotherapy for ovarian cancer treatment has controversial benefits as most methodologies are associated with significant morbidity. We carried out a systematic review to compare tumor response, measured by tumor weight and volume, between intraperitoneal chemotherapy delivered via drug delivery systems (DDSs) and free intraperitoneal chemotherapy in animal models of ovarian cancer. The secondary aim was to assess the toxicity of DDS-delivered chemotherapy, based on changes in animal body weight.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!