Nanotechnology is giving us a glimpse into a nascent field of nanopharmacology that deals with pharmacological phenomena at molecular scale. This review presents our perspective on the use of scanning probe microscopy techniques with special emphasis to multidimensional atomic force microscopy (m-AFM) to explore this new field with a particular emphasis to define targets, design therapeutics, and track outcomes of molecular-scale pharmacological interactions. The approach will be to first discuss operating principles of m-AFM and provide representative examples of studies to understand human health and disease at the molecular level and then to address different strategies in defining target macromolecules, screening potential drug candidates, developing and characterizing of drug delivery systems, and monitoring target-drug interactions. Finally, we will discuss some future directions including AFM tip-based parallel sensors integrated with other high-throughput technologies which could be a powerful platform for drug discovery.
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http://dx.doi.org/10.1208/s12248-010-9232-y | DOI Listing |
Artif Intell Med
December 2024
Medical Image and Signal Processing Research Center, Isfahan University of Medical Sciences, Isfahan 81746-73461, Iran. Electronic address:
Modeling Optical Coherence Tomography (OCT) images is crucial for numerous image processing applications and aids ophthalmologists in the early detection of macular abnormalities. Sparse representation-based models, particularly dictionary learning (DL), play a pivotal role in image modeling. Traditional DL methods often transform higher-order tensors into vectors and then aggregate them into a matrix, which overlooks the inherent multi-dimensional structure of the data.
View Article and Find Full Text PDFAdv Mater
January 2025
Frontiers Science Center for New Organic Matter, Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), State Key Laboratory of Advanced Chemical Power Sources, Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), College of Chemistry, Nankai University, Tianjin, 300071, China.
As promising bifunctional electrocatalysts, transition metal nitrides are expected to achieve an efficient hydrazine oxidation reaction (HzOR) by fine-tuning electronic structure via strain engineering, thereby facilitating hydrogen production. However, understanding the correlation between strain-induced atomic microenvironments and reactivity remains challenging. Herein, a generalized compressive strained W-NiN catalyst is developed to create a surface with enriched electronic states that optimize intermediate binding and activate both water and NH.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin-Madison, 1101 University Avenue, Madison, Wisconsin 53706, United States.
Hydrogen-atom transfer is crucial in a myriad of chemical and biological processes, yet the accurate and efficient description of hydrogen-atom transfer reactions and kinetic isotope effects remains challenging due to significant quantum effects on hydrogenic motion, especially tunneling and zero-point energy. In this paper, we combine transition state theory (TST) with the recently developed constrained nuclear-electronic orbital (CNEO) theory to propose a new transition state theory denoted CNEO-TST. We use CNEO-TST with CNEO density functional theory (CNEO-DFT) to predict reaction rate constants for two prototypical gas-phase hydrogen-atom transfer reactions and their deuterated isotopologic reactions.
View Article and Find Full Text PDFPhysiol Mol Biol Plants
December 2024
Nuclear Agriculture and Biotechnology Division, Bhabha Atomic Research Centre, Mumbai, 400085 India.
J Chem Theory Comput
January 2025
Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, Colorado 80309, United States.
Relative free energy (RFE) calculations are now widely used in academia and the industry, but their accuracy is often limited by poor sampling of the complexes' conformational ensemble. To help address conformational sampling problems when simulating many relative binding free energies, we developed a novel method termed multiple topology replica exchange of expanded ensembles (MT-REXEE). This method enables parallel expanded ensemble calculations, facilitating iterative RFE computations while allowing conformational exchange between parallel transformations.
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