May 2020 - Chimera-users - RBVI Mailing Lists

ChimeraX on Twitter
by Tom Goddard 08 May '20

08 May '20

For ChimeraX news, tips, tricks and special features meet us on Twitter @UCSFChimeraX. https://twitter.com/UCSFChimeraX <https://twitter.com/UCSFChimeraX> Tom, Eric, Elaine, Greg, Conrad, Scooter, Tom -- the UCSF ChimeraX team.

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Question about vop maximum
by Reyhan Muhammad 08 May '20

08 May '20

Dear Chimera Users, I am new to Chimera and cryoEM. For my project, I would like to create a single map (which will be used as a mask) for six 3D classes. To achieve that, I have aligned all my six maps using Chimera 'Fit in Map' and used vop maximum (vop maximum #0,#1,#2,#3,#4,#5) to generate a new map that is supposed to 'cover' all the other maps. My question is, when I look at the vop output map (green map in the file attachment), why do we still see some densities from input maps (salmon color) outside the vop output map? I have also adjusted the contour level of all map to 0.04 (volume all step 1 level 0.04). I hope someone could help me to clarify my understanding of vop maximum. Thank you for your help. Best wishes, Reyhan <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campai…> Virus-free. www.avast.com <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campai…> <#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email.

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Conformation Search in Chimera
by Maj Krumberger 07 May '20

07 May '20

Hello, We are currently developing an educational exercise in Chimera for building different inhibitors in different proteases, using Chimera and then using AutoDock Vina for finding potential docking sites. I was wondering if there is a function in Chimera for doing a conformational search that we could do to find the lowest energy conformer before running AutoDock Vina? Thank you, Maj Krumberger Graduate Student - Nowick Group Department of Chemistry maj.krumberger(a)uci.edu University of California, Irvine 4302 Natural Sciences I Irvine, CA 92697-2025

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MD simulation
by Александр Харченко 06 May '20

06 May '20

Good afternoon, dear Chimera team! My name is Dr. Pavlo V. Zadorozhnii I am trying to simulate the molecular dynamics of a protein. Started with a simple tripeptide RGD, but I have a number of problems: 1) after starting the energy minimization, the molecular dynamics simulation starts automatically, I can't do it step by step; 2) as soon as the conugate gradient minimazation step is started, the structure of the RGD tripeptide disappears; 3) after the calculation, the structure of the tripeptide does not appear and I can not analyze the data. All graphs and charts are blank. I used Chimera version 1.14. Print Screen is in the app. Please help me with the problem I have. Sincerely, Dr. Pavlo V. Zadorozhniy. -- реклама ----------------------------------------------------------- Поторопись зарегистрировать самый короткий почтовый адрес @i.ua https://mail.i.ua/reg - и получи 1Gb для хранения писем

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Matching a small ligand to another
by Divjak Maja 05 May '20

05 May '20

Hi Elaine, Hope you're well! I'm trying to match a Lewis Y tetrasaccharide PubChem CID 71308612 to a partial Lewis Y ligand in PDB 3eyv. I'm having a whole world of trouble. I understand that you have to select at least three atoms in each molecule and they have to be the same atoms in the same order in each to do this. I've used the 'label' command to show the atom names and numbers on each molecule. I've tried shift + cntrl click to select the atoms manually and then the command 'match sel'. This gives me the error message 'At least one atom must be selected'. Not sure why this is happening. I also tried using the 'match' command, but I'm not sure what identifiers to use for the two molecules . The PubChem molecule is listed as (noID) under chains and the partial ligand in the PDB is part of chain H. So, if I want to use match #X c1, c2, c3, #Y c1, c3, c4 etc. I don't know how to identify the two molecules. Using match #noID and #H does not work. I'm using Chimera 1.13. Is it better if I convert to Chimera X please? Thanks so much and best wishes, Maja Dr Maja Divjak BAppSc(Hons), PhD, Grad Cert 3D Animation (AFTRS) Biomedical Animator Office of Cancer Research Phone +61 3 8559 5961 Email maja.divjak(a)petermac.org 305 Grattan Street Melbourne Victoria 3000 www.petermac.org Disclaimer: This email (including any attachments or links) may contain confidential and/or legally privileged information and is intended only to be read or used by the addressee. If you are not the intended addressee, any use, distribution, disclosure or copying of this email is strictly prohibited. Confidentiality and legal privilege attached to this email (including any attachments) are not waived or lost by reason of its mistaken delivery to you. If you have received this email in error, please delete it and notify us immediately by telephone or email. Peter MacCallum Cancer Centre provides no guarantee that this transmission is free of virus or that it has not been intercepted or altered and will not be liable for any delay in its receipt.

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Questions regarding UCSF Chimera
by THEVASHREE A/P RAJANDERAN 04 May '20

04 May '20

Dear Sir/Madam/Mr./Ms./Mrs./Dr. I am Thevashree Rajanderan from Sunway University, Malaysia. I had been using UCSF Chimera for months now but recently i am unable to conducts works on this software. At first i was unable to conduct AutodockVina, but now my projects keeps on freezing during the minimization process. May i know whether the server is down or is there anything new that i must download to further support the system. Thanks and regards. "All students are issued with an iMail email account. This is the official method by which Sunway will communicate with you on a range of administrative and academic matters. When corresponding with Sunway via email, you must use your iMail email account. Using the iMail email account helps to ensure your identity and validity of the communication."

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in the docking process this message appear and does not continue, opal:vina_1.1.2 unavailable what i should do
by Ahmed Tawfeek 04 May '20

04 May '20

Dear Professors and Doctors, I need the help I am trying to learn the work on chimera for the purpose of checking my compounds as organic chemist but i could not continue, because at the docking stage, the autodock vina does not work and this message appear, the message " opal:vina_1.1.2 unavailable" what is the solution Best Regards Ahmed Tawfik

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AutoDock Vina web service down!
by Don Gabo 04 May '20

04 May '20

Yesterday I tried AutoDock Vina from the Chimera Tools with a desaturase I got, I usually use the website to perform the docking, but I got an error, I opened the Reply Log and the following message appeared: "NonChimeraError: Web service appears to be down. See Reply Log for more details. *Service 'opal:vina_1.1.2' is unavailable. See Reply Log for more details.* " I visited the AutoDock Vina page from Chimera and it says: "** Web service no longer available 4/30/2020 ** The NBCR web service has been retired. Without the web service, this Chimera tool will no longer work, except for the very few people using it to run a locally installed copy of Autodock Vina." How can I do my dockings with a locally installed copy of AutoDock Vina?, Does anyone know for another website that could be linked to Chimera? Thank you!! -- M.C Gabriel Salazar Robles Estudiante de Doctorado en Biotecnología en la UPAEP Profesor de asignatura en la Universidad Politécnica Metropolitana de puebla Cel/WhatsApp: 2228 33 54 58 Email: gabrielsrbio(a)gmail.com

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