Results 31 to 40 of about 1,213,798 (272)

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

Uncertainty Estimates for Theoretical Atomic and Molecular Data [PDF]

, 2016
Sources of uncertainty are reviewed for calculated atomic and molecular data that are important for plasma modeling: atomic and molecular structure and cross sections for electron-atom, electron-molecule, and heavy particle collisions.
Bartschat, K., Braams, B. J., Chung, H. -K., Csaszar, A. G., Drake, G. W. F., Kirchner, T., Kokoouline, V., Tennyson, J.   +7 more
core   +2 more sources

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

Spreading Electron Density Thin: Increasing the Chromophore Size in Polyaromatic Wires Decreases Interchromophoric Electronic Coupling [PDF]

, 2018
The development of novel polychromophoric materials using extended polycyclic aromatic hydrocarbons as a single large chromophore holds promise for long-range charge-transfer applications in photovoltaic devices and molecular electronics.
Hossain, Mohammad Mosharraf, Ivanov, Maxim Vadimovich, Rathore, Rajendra, Reid, Scott A., Wang, Denan   +4 more
core   +4 more sources

Efficacy and Tolerability of Topotecan/Cyclophosphamide/Dinutuximab in Relapsed and Refractory High‐Risk Neuroblastoma: A Multi‐Institutional Retrospective Study

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Purpose Chemoimmunotherapy with irinotecan, temozolomide, and dinutuximab (I/T/DIN) has emerged as first‐line therapy for relapsed/refractory (r/r) high‐risk neuroblastoma (HRNB) in North America. Topotecan and cyclophosphamide (T/C) are often used in combination with dinutuximab in the setting of lack of response, progression, or incomplete ...
Benjamin J. Lerman, Madeleine King, Rajen Mody, Sara‐Jane Onyeama, Araz Marachelian, Thomas Cash, Sara M. Federico, Meaghan Granger, Ami V. Desai, Suzanne Shusterman, Jennifer H. Foster, Elizabeth Sokol, Chelsee Greer, Keri Streby, Holly J. Meany, Kieuhoa T. Vo, Margaret E. Macy, Rochelle Bagatell   +17 more
wiley   +1 more source