The life marker chip : potential use of aptamers against small molecules and consideration of instrument planetary protection [PDF]
, 2013 The Life Marker Chip (LMC) instrument was developed with the aim to detect evidence of life on Mars. The detection was based on an inhibition immunoassay. In this work aptamers were evaluated as potential alternative to antibodies for the LMC.
Rato, Carla Cristina Pereira Salgueiro Catarino
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An Interpretable Machine Learning model for Selectivity of Small Molecules against Homologous Protein Family [PDF]
, 2022 Motivation: The primary goal of drug design is to develop potent small molecules that can inhibit the target protein with high selectivity. In the early stage of drug discovery, various experimental and computational methods are used to measure the ...
Sowmya Ramaswamy, Krishnan +3 more
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Matrix Isolation Spectroscopy of Small Molecules: An ab initio Modeling Study [PDF]
, 2021 Matrix isolation spectroscopy refers to experimental techniques that consist of trapping chemical compounds in inert frozen matrices and examining them with spectroscopic methods.
Bader, Frederik
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Improving Small Molecule Force Fields by Identifying and Characterizing Small Molecules with Inconsistent Parameters [PDF]
, 2020 Many molecular simulation methods use force fields to help model and simulate molecules and their behavior in various environments. Force fields are sets of functions and parameters used to calculate the potential energy of a chemical system as a ...
Jordan, Ehrman +5 more
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Electron impact ionization of small molecules at intermediate energies: the molecular R-matrix with pseudostates method [PDF]
, 2005 A procedure for the ab initio study of electron–molecule collisions at intermediate energies is presented in detail. The molecular R-matrix with pseudostates method is based on the inclusion of discretized continuum states in the close-coupling expansion.
Tennyson, J., Gorfinkiel, J.D.
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Understanding Conformational Entropy in Small Molecules [PDF]
, 2021 The calculation of the entropy of flexible molecules can be challenging, since the number of possible conformers grows exponentially with molecule size and many low-energy conformers may be thermally accessible.
Lucian, Chan +2 more
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Journal of Medicinal Chemistry, 2021 In the development of central nervous system (CNS) drugs, the blood-brain barrier (BBB) restricts many drugs from entering the brain to exert therapeutic effects.
Bai-Chen Xiong +8 more
semanticscholar +1 more source
Skyline for Small Molecules: A Unifying Software Package for Quantitative Metabolomics
Journal of Proteome Research, 2020 Vendor-independent software tools for quantification of small molecules and metabolites are lacking, especially for targeted analysis workflows. Skyline is a freely available, open-source software tool for targeted quantitative mass spectrometry method ...
Kendra J Adams +14 more
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Natural Small Molecules in Breast Cancer Treatment: Understandings from a Therapeutic Viewpoint
Molecules, 2022 Breast cancer (BrCa) is the most common malignancy in women and the second most significant cause of death from cancer. BrCa is one of the most challenging malignancies to treat, and it accounts for a large percentage of cancer-related deaths. The number
M. Islam +12 more
semanticscholar +1 more source
Biolayer Interferometry Provides a Robust Method for Detecting DNA-Binding Small Molecules in Microbial Extracts [PDF]
, 2020 DNA replication is an exceptional point of therapeutic intervention for many cancer types and several small molecules targeting DNA have been developed into clinically used antitumor agents.
Birte, Plitzko +2 more
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