Results 241 to 250 of about 1,526,997 (293)

Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction

Passaro S, Corso G, Wohlwend J, Reveiz M, Thaler S, Somnath VR, Getz N, Portnoi T, Roy J, Stark H, Kwabi-Addo D, Beaini D, Jaakkola T, Barzilay R.   +13 more
europepmc   +1 more source

Free Energy Perturbation Simulations Measure the Change in Binding Affinity of the Aβ25-35 Peptide to the Zwitterionic Bilayer Caused by Oxidation. [PDF]

J Chem Inf Model
Luo X, Khayat E, Bowers SR, Delfing BM, Lockhart C, Klimov DK.   +5 more
europepmc   +1 more source

Reliable prediction of protein-protein binding affinity changes upon mutations with Pythia-PPI. [PDF]

Natl Sci Rev
Tao F, Sun J, Gao P, Gao GF, Wu B.
europepmc   +1 more source

Mineral binding affinities of bisphosphonates.

, 2016
Nancollas, G, Mangood, A, Gaafar, E, Wu, W, Ebetino, F, Phipps, R, Russell, R   +6 more
openaire   +1 more source

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Dihydrotestosterone derivatives: relative binding affinity versus affinity purification

Steroids, 1991
Mono esters of a homologous series of diacids of dihydrotestosterone were synthesized and converted to the corresponding n-butyl amides. The relative binding affinities of these amides to androgen receptor were compared with the degree of purification of rat prostate androgen receptor by affinity columns prepared by linking the steroidal acid to amino ...
M E, Stobaugh, R T, Blickenstaff
openaire   +2 more sources

Glucocorticoids: Binding Affinity and Lipophilicity

Journal of Pharmaceutical Sciences, 1986
The relative binding affinity of 35 steroids for the glucocorticoid receptor was determined in experiments in which the competition of various unlabeled steroids with either [6,7-3H]dexamethasone or [1,2-3H]hydrocortisone for the cytosolic glucocorticoid receptor of cultured human keratinocytes was measured.
M, Ponec, J, Kempenaar, B, Shroot, J C, Caron   +3 more
openaire   +2 more sources

Affinity NMR:  Decoding DNA Binding

Journal of Combinatorial Chemistry, 1998
We have shown that affinity NMR can be used to edit a NMR spectrum so that ligands that have affinity to DNA can be observed in the presence of other nonbinding molecules. Diffusion encoded spectroscopy (DECODES) can be used to identify the binding ligands. We were able to identify Hoechst 33342 as binding to the Drew-Dickerson dodecamer d(CGCGAATTCGCG)
R C, Anderson, M, Lin, M J, Shapiro
openaire   +2 more sources

Endotoxin-Binding Affinity of Sevelamer Hydrochloride

American Journal of Nephrology, 2008
<i>Background:</i> Sevelamer hydrochloride has been shown to attenuate circulating biomarkers of inflammation in patients with chronic kidney failure. We hypothesize that sevelamer hydrochloride binds bacterial endotoxin (ET) resulting in a decrease in ET levels and cytokine production.
Mary C, Perianayagam, Bertrand L, Jaber
openaire   +2 more sources

Ligand Binding Affinities from MD Simulations

Accounts of Chemical Research, 2002
Simplified free energy calculations based on force field energy estimates of ligand-receptor interactions and thermal conformational sampling have emerged as a useful tool in structure-based ligand design. Here we give an overview of the linear interaction energy (LIE) method for calculating ligand binding free energies from molecular dynamics ...
Johan, Aqvist, Victor B, Luzhkov, Bjørn O, Brandsdal   +2 more
openaire   +2 more sources