[ccp4bb] ASAP Discovery x OpenADMET: Open science antiviral drug discovery

2024-12-03 Thread Andre Godoy
ASAP Discovery is approaching a patent disclosure for its preclinical candidates for its two coronavirus Mpro drug discovery programs. This competition will mirror some of the real-world drug discovery challenges that ASAP has had to overcome in the last three years. This competition will be c

Re: [ccp4bb] Crystallizing a tough target

2024-02-05 Thread Andre Godoy
Hi Kavya, You`r likely working with a very low PI sample, right? . Here are a few suggestions Final purification step at a pH closer to the pI:  Adjusting the pH during purification to be closer to the pI can reduce the solubility and promote precipitation. Non-PEG precipitants based kits: Using

[ccp4bb] alternatives to Consurf server

2024-01-04 Thread Andre Godoy
Dear CCP4ers, Wishing you all a Happy New Year! You may have noticed that the Consurf server has been down since the conflicts in the Middle East began. Does anyone know of alternative tools that can provide similar results? Best regards. Andre S. Godoy, PhD  Universidade de São Paulo Instit

Re: [ccp4bb] binding pockets...

2023-01-03 Thread Andre Godoy
Hi Harry if you mean predicting binding sites, FT map is quite good Andre S. Godoy, PhD  Universidade de São Paulo Instituto de Física de São Carlos Av. João Dagnone, 1100, Jd. Santa Angelina13563-120 - São Carlos, SP, Brazil  Em terça-feira, 3 de janeiro de 2023 12:15:19 BRT, Harry Powel

[ccp4bb] Adding pandda maps to SF. Good or bad?

2021-07-22 Thread Andre Godoy
Dear community, I would like to know the community opinion in a topicregarding the deposition of Pandda events maps as part of SF factors of thehits on deposition. In a recent deposition, I was required by PDB to add to my SFfile a block containing ‘data for ligand evidence map’, aka Pandda ev

[ccp4bb] Assunto: [ccp4bb] Ligand identification

2019-07-18 Thread Andre Godoy
Hi Nicola, Try TRIS ir bis-tris, Chers Em qui, 18 18e jul 18e 2019 às 17:03, Nicola Evans<251ca3b4615e-dmarc-requ...@jiscmail.ac.uk> escreveu: I have an unidentfied blob of density at a crystal contact region. I tried inputting a magnesium ion there, it was clearly incorrect but it i

[ccp4bb] APBS

2015-05-10 Thread Andre Godoy
milar, I'm not convinced that charge distribution can be that different.Considering that AA is basically the same, what other factors can be influencing APBS charge calculations? (Ex: rotamers position, crystal packing, crystallization conditions, etc) best,   Andre Godoy IFSC - Univers

[ccp4bb] [off topic] Fitting unknown model in SAXS envelope

2015-02-02 Thread Andre Godoy
al packing is different from SAXS packing)  Is there any piece of software that can take monomers and find the best (or least worst) RMSD between a SAXS envelope and a generated coordinate system? Or anyone have a good ideia for me to do so? All the best, Andre Godoy PhD Student IFSC - Univers

[ccp4bb] crystals with large solvent content -dehydratation

2013-10-29 Thread Andre Godoy
I keep the additive concentration?, how much precipitant should I add? how many steps?). crystal condition: 23% PEG 3350, 0.2M NaCl, 0.1M Tris pH 8.5, 3% galactose (orthorhombic crystals, with about  0.6 x 0.6 mm) all the best, Andre Godoy

[ccp4bb] Building coot "from scratch"

2012-06-21 Thread Andre Godoy
Dear All I'm trying "build_from_scratch" my coot and it doesn't work... the following error appears, and I really don't know how to fix it: Connecting to www.ysbl.york.ac.uk|144.32.72.243|:80... connected. HTTP request sent, awaiting response... 200 OK Length: 7039 (6.9K) [text/plain] Saving to

[ccp4bb] Good way to check ion sites on Coot

2012-04-13 Thread Andre Godoy
Dear all. can someone tell me what is the best way to check for ion binding sites on my structure? I mean, a text with coordination examples, or maybe a tool on coot for it ... best wishes Andre 

[ccp4bb]

2011-12-04 Thread Andre Godoy
http://science.loriz.ca/lipids/includes/templates/imagec.html

[ccp4bb]

2011-11-26 Thread Andre Godoy
http://studio-insitu.com/components/com_ag_google_analytics2/games.php?html191

[ccp4bb] shelxD solution criteria

2011-11-11 Thread Andre Godoy
d by my solution criteria (CCall, number of diferent solutions, site occupancy, or something else...). Also, how I can choose the HA sites number and resolution cut-off. Many "tutorials" have different awnsers for those question, so I'm a little lost right now. Any help will be apreciated!! Best wishes to all Andre Godoy