Results 41 to 50 of about 1,037,789 (311)

High-throughput binding affinity calculations at extreme scales

BMC Bioinformatics, 2018
Background Resistance to chemotherapy and molecularly targeted therapies is a major factor in limiting the effectiveness of cancer treatment. In many cases, resistance can be linked to genetic changes in target proteins, either pre-existing or ...
Jumana Dakka, Matteo Turilli, David W. Wright, Stefan J. Zasada, Vivek Balasubramanian, Shunzhou Wan, Peter V. Coveney, Shantenu Jha   +7 more
doaj   +1 more source

Ultrahigh molecular recognition specificity of competing DNA oligonucleotide strands in thermal equilibrium: a cooperative transition to order

New Journal of Physics, 2021
The specificity of molecular recognition is important for molecular self-organization. A prominent example is the biological cell where a myriad of different molecular receptor pairs recognize their binding partners with astonishing accuracy within a ...
Marc Schenkelberger, Christian Trapp, Timo Mai, Varun Giri, Mina Mohammadi-Kambs, Albrecht Ott   +5 more
doaj   +1 more source

Calcium Binds to Transthyretin with Low Affinity

Biomolecules, 2022
The plasma protein transthyretin (TTR), a transporter for thyroid hormones and retinol in plasma and cerebrospinal fluid, is responsible for the second most common type of systemic (ATTR) amyloidosis either in its wild type form or as a result of destabilizing genetic mutations that increase its aggregation propensity.
Cantarutti, C, Mimmi, MC, Verona, G, Mandaliti, W, Taylor, GW, Mangione, PP, Giorgetti, S, Bellotti, V, Corazza, A   +8 more
openaire   +6 more sources

Cumulative mutagenesis of the basic residues in the 201-218 region of insulin-like growth factor (IGF)-binding protein-5 results in progressive loss of both IGF-I binding and inhibition of IGF-I biological action

, 2005
We have reported previously that mutation of two conserved nonbasic amino acids (G203 and Q209) within the highly basic 201–218 region in the C-terminal domain of IGF-binding protein-5 (IGFBP-5) decreases binding to IGFs.
Kelly, S.M., Tonner, Elizabeth, Gow, I.F., Gow, Iain F, Clegg, Roger A, Allan, Gordon J., Clegg, Roger A., Beattie, J., Beattie, James, Flint, David J., Allan, G.J., Flint, D.J., Gow, Iain F., Shand, J., Tonner, E., Szymanowska, M., Phillips, K., Shand, John H, Allan, Gordon J, Phillips, Kirsten, Kelly, Sharon M, Clegg, R.A., Shand, John H., Flint, David J, Szymanowska, Malgorzata, Kelly, Sharon M.   +25 more
core   +1 more source

Competitive aptamer switch for modulating ligand binding affinity

Advanced Agrochem, 2023
Aptamers are short, single-stranded DNA or RNA molecules that selectively bind to a target molecule. Aptamer-complement duplex (ACD) is often used to design molecular switches capable of producing a detectable signal or triggering a structural change ...
Derek Puyat, Sung Won Oh, Shiming Liu, Jinglin Fu, Ph.D   +3 more
doaj   +1 more source

Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning

, 2023
Rational structure-based drug design relies on accurate predictions of protein-ligand binding affinity from structural molecular information. Some of the existing deep learning approaches for this purpose have been criticized for insufficiently capturing
Sereina, Riniker, Gisbert, Schneider, Clemens, Isert, Kenneth, Atz   +3 more
core   +1 more source

GRAM: A True Null Model for Relative Binding Affinity Predictions

, 2019
Relative binding affinity prediction is a critical component in computer aided drug design. Significant amount of effort has been dedicated to developing rapid and reliable in silico methods.
Alan P., Graves, Guanglei, Cui, Eric S., Manas   +2 more
core   +1 more source

Specificity and affinity quantification of flexible recognition from underlying energy landscape topography. [PDF]

PLoS Computational Biology, 2014
Flexibility in biomolecular recognition is essential and critical for many cellular activities. Flexible recognition often leads to moderate affinity but high specificity, in contradiction with the conventional wisdom that high affinity and high ...
Xiakun Chu, Jin Wang
doaj   +1 more source

Dissecting the impact of target-binding kinetics of protein binders on tumor localization

iScience, 2021
Summary: Systematic control of in vivo behavior of protein-based therapeutics is considered highly desirable for improving their clinical outcomes. Modulation of biochemical properties including molecular weight, surface charge, and binding affinity has ...
Yunjin Song, Hoibin Jeong, Song-Rae Kim, Yiseul Ryu, Jonghwi Baek, Jinhak Kwon, Hyeongjun Cho, Kil-Nam Kim, Joong-jae Lee   +8 more
doaj   +1 more source

Reciprocal control of viral infection and phosphoinositide dynamics

FEBS Letters, EarlyView.
Phosphoinositides, although scarce, regulate key cellular processes, including membrane dynamics and signaling. Viruses exploit these lipids to support their entry, replication, assembly, and egress. The central role of phosphoinositides in infection highlights phosphoinositide metabolism as a promising antiviral target.
Marie Déborah Bancilhon, Bruno Mesmin
wiley   +1 more source