Results 21 to 30 of about 457,351 (259)

Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles

Beilstein Journal of Nanotechnology, 2014
The geometric and electronic structure of the MIL-47(V) metal-organic framework (MOF) is investigated by using ab initio density functional theory (DFT) calculations.
Danny E. P. Vanpoucke, Jan W. Jaeken, Stijn De Baerdemacker, Kurt Lejaeghere, Veronique Van Speybroeck   +4 more
doaj   +1 more source

Single-chain dimers from de novo immunoglobulins as robust scaffolds for multiple binding loops

Nature Communications, 2023
Antibody derivatives have sought to recapitulate the antigen binding properties of antibodies, but with improved biophysical attributes convenient for therapeutic, diagnostic and research applications.
Jorge Roel-Touris, Marta Nadal, Enrique Marcos   +2 more
doaj   +1 more source

From the Wuhan-Hu-1 strain to the XD and XE variants: is targeting the SARS-CoV-2 spike protein still a pharmaceutically relevant option against COVID-19?

Journal of Enzyme Inhibition and Medicinal Chemistry, 2022
Since the outbreak of the COVID-19 pandemic in December 2019, the SARS-CoV-2 genome has undergone several mutations. The emergence of such variants has resulted in multiple pandemic waves, contributing to sustaining to date the number of infections ...
Matteo Pavan, Davide Bassani, Mattia Sturlese, Stefano Moro   +3 more
doaj   +1 more source

3D Human Organoids: The Next “Viral” Model for the Molecular Basis of Infectious Diseases

Biomedicines, 2022
The COVID-19 pandemic has driven the scientific community to adopt an efficient and reliable model that could keep up with the infectious disease arms race.
Shirley Pei Shan Chia, Sharleen Li Ying Kong, Jeremy Kah Sheng Pang, Boon-Seng Soh   +3 more
doaj   +1 more source

Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks

Nature Communications, 2018
Rational design of metal organic frameworks (MOFs) with shape-memory nanopores is a formidable challenge. Here the authors use an accurate theoretical approach to design thermo-responsive MOFs based on a balance of van der Waals and entropy contributions.
J. Wieme, K. Lejaeghere, G. Kresse, V. Van Speybroeck   +3 more
doaj   +1 more source

Insights into the molecular mechanisms of Huangqi decoction on liver fibrosis via computational systems pharmacology approaches

Chinese Medicine, 2021
Background The traditional Chinese medicine Huangqi decoction (HQD) consists of Radix Astragali and Radix Glycyrrhizae in a ratio of 6: 1, which has been used for the treatment of liver fibrosis.
Biting Wang, Zengrui Wu, Weihua Li, Guixia Liu, Yun Tang   +4 more
doaj   +1 more source

Re-Exploring the Ability of Common Docking Programs to Correctly Reproduce the Binding Modes of Non-Covalent Inhibitors of SARS-CoV-2 Protease M^pro

Pharmaceuticals, 2022
In the latest few decades, molecular docking has imposed itself as one of the most used approaches for computational drug discovery. Several docking benchmarks have been published, comparing the performance of different algorithms in respect to a ...
Davide Bassani, Matteo Pavan, Giovanni Bolcato, Mattia Sturlese, Stefano Moro   +4 more
doaj   +1 more source

Molecular Modeling [PDF]

, 1994
Molecular Modeling: From Virtual Tools to Real Problems Reliability of X-Ray Crystallographic Structures Determining the Solution Conformation of Receptor-Bound Ligands by NMR: A Transferred Nuclear Overhauser Effect Study of the Peptidyl Prolyl Cis-Trans Isomerase Cyclophilin and a Model Substrate Modeling Biologically Relevant Peptides Using Circular
openaire   +1 more source

Evaluating the Utility of Paired Tumor and Germline Targeted DNA Sequencing for Pediatric Oncology Patients: A Single Institution Report

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Objective To evaluate the diagnostic yield and utility of universal paired tumor–normal multigene panel sequencing in newly diagnosed pediatric solid and central nervous system (CNS) tumor patients and to compare the detection of germline pathogenic/likely pathogenic variants (PV/LPVs) against established clinical referral criteria for cancer ...
Natalie Waligorski, Rebecca Ronsley, Shannon M. Stasi, Jeffrey Stevens, Erin R. Rudzinski, Christina M. Lockwood, Sarah E. S. Leary, Bonnie L. Cole, Michelle A. Ting, Vera Paulson   +9 more
wiley   +1 more source

Mending a broken heart: current strategies and limitations of cell-based therapy

Stem Cell Research & Therapy, 2020
The versatility of pluripotent stem cells, attributable to their unlimited self-renewal capacity and plasticity, has sparked a considerable interest for potential application in regenerative medicine. Over the past decade, the concept of replenishing the
Lee Chuen Liew, Beatrice Xuan Ho, Boon-Seng Soh   +2 more
doaj   +1 more source