Zobrazeno 1 - 10
of 10
pro vyhledávání: '"P D, Grootenhuis"'
Autor:
P, Beroza, E K, Bradley, J E, Eksterowicz, R, Feinstein, J, Greene, P D, Grootenhuis, R M, Henne, J, Mount, W A, Shirley, A, Smellie, R V, Stanton, D C, Spellmeyer
Publikováno v:
Journal of molecular graphicsmodelling. 18(4-5)
We describe statistical techniques for effective evaluation of large virtual combinatorial libraries (10(10) potential compounds). The methods described are used for computationally evaluating templates (prioritization of candidate libraries for synt
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::f5e8689e14f07c650a7bcdb63075fe09
https://pubmed.ncbi.nlm.nih.gov/11143553
https://pubmed.ncbi.nlm.nih.gov/11143553
Publikováno v:
Proteins. 37(4)
Human choriogonadotropin (hCG) belongs to a family of heterodimeric glycoprotein hormones involved in reproduction. Over 75 ns of molecular dynamics simulations of this heterodimer and the free alpha subunit were performed and validated by experiment
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::697dee60fd2b70b93c8b4b34c78f59c7
https://pubmed.ncbi.nlm.nih.gov/10651281
https://pubmed.ncbi.nlm.nih.gov/10651281
Publikováno v:
Pharmaceutical research. 16(10)
To study oral absorption and brain penetration as a function of polar molecular surface area.Measured brain penetration data of 45 drug molecules were investigated. The dynamic polar surface areas were calculated and correlated with the brain penetra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::7860b210c9f09fbd3c1edafa57a86159
https://pubmed.ncbi.nlm.nih.gov/10554091
https://pubmed.ncbi.nlm.nih.gov/10554091
Autor:
R, Bursi, P D, Grootenhuis
Publikováno v:
Journal of computer-aided molecular design. 13(3)
A Comparative Molecular Field Analysis (CoMFA) and an interaction energy-based method were applied on a database holding the 3D structures of 29 thrombin-inhibitor complexes. Several parameters were optimized in both methods in order to obtain the be
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::30ddb175aacf12bae5dc3dc1f3523ab0
https://pubmed.ncbi.nlm.nih.gov/10216830
https://pubmed.ncbi.nlm.nih.gov/10216830
Publikováno v:
Journal of computer-aided molecular design. 13(2)
A set of 32 known thrombin inhibitors representing different chemical classes has been used to evaluate the performance of two implementations of incremental construction algorithms for flexible molecular docking: DOCK 4.0 and FlexX 1.5. Both docking
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::876f886af8ddf63fa68c606459b19079
https://pubmed.ncbi.nlm.nih.gov/10091122
https://pubmed.ncbi.nlm.nih.gov/10091122
Publikováno v:
European journal of biochemistry. 253(1)
Several studies indicate that in human choriogonadotropin the N-linked oligosaccharide at position 52 of the alpha-subunit is important for bioactivity. We have generated choriogonadotropin mutants in which the alpha52 glycosylation site is removed a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::a21d7dbe672b67046e606084c6641458
https://pubmed.ncbi.nlm.nih.gov/9578495
https://pubmed.ncbi.nlm.nih.gov/9578495
Autor:
M J, Burgering, L P, Orbons, A, van der Doelen, J, Mulders, H J, Theunissen, P D, Grootenhuis, W, Bode, R, Huber, M T, Stubbs
Publikováno v:
Journal of molecular biology. 269(3)
Tissue Factor Pathway Inhibitor (TFPI) is a 36 kDa glycoprotein that helps maintain haemostasis by inhibiting Factor Xa and the Factor VIIa/Tissue Factor (TF) complex. TFPI contains three tandemly linked Kunitz inhibitor domains, of which the second
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::19977e4b356eea5b6f2574dca78cc6f7
https://pubmed.ncbi.nlm.nih.gov/9199408
https://pubmed.ncbi.nlm.nih.gov/9199408
Autor:
H J, Theunissen, R, Dijkema, P D, Grootenhuis, J C, Swinkels, T L, de Poorter, P, Carati, A, Visser
Publikováno v:
The Journal of biological chemistry. 268(12)
Antithrombin-III (AT-III) is a heparin-dependent inhibitor of thrombin and Factor Xa, two serine proteases that are crucial for blood coagulation. In order to assess whether it would be possible to target AT-III only towards Factor Xa, we replaced pa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::bd38590fdfcca5602462e1d9dfb18b0e
https://pubmed.ncbi.nlm.nih.gov/8473344
https://pubmed.ncbi.nlm.nih.gov/8473344
Publikováno v:
Advances in experimental medicine and biology. 340
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::64fd9c7d21e1cb97a4df44f3d62be081
https://pubmed.ncbi.nlm.nih.gov/8154336
https://pubmed.ncbi.nlm.nih.gov/8154336
Publikováno v:
Anti-cancer drug design. 5(3)
Using a general shape-search docking algorithm, potential DNA minor groove binding compounds were selected from a subset from the Cambridge Crystallographic Database consisting of almost 10,000 molecules. The crystal structure of the DNA dodecamer as
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::bf1eba729f9b8c616fb176d5e960f187
https://pubmed.ncbi.nlm.nih.gov/2169249
https://pubmed.ncbi.nlm.nih.gov/2169249