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WSCC – 2013

Radha Agarkar — Sat, 09 Nov 2013 18:35:18 -0600

DST-SERB Winter School on Computational Chemistry (WSCC – 2013)

December 9-13, 2013

Organized By Department of Chemistry, Sardar Patel University, Vallabh Vidyanagar – 388120, Gujarat

Topics to be covered

The topics and lectures including practical sessions planned are summarized as follows:

Topics of Teaching and Research

1. Review of postulates of quantum mechanics; Some key concepts from linear algebra; The Schrodinger equation; Particle in one dimensional box; Hydrogenic orbitals; The helium atom; many electron; Problem solving. -

[Prof. R. B. Sunoj, IITB, Mumbai]

2. The Born–Oppenheimer Approximations; Qualitative MO Theory; Potential energy surfaces; Variational Theorem, Perturbation theory; Problem solving.

[Dr. Narahari Sastry, CSIR-IICT, Hyderabad]

3. Hartree Products; Slater determinants; Antisymmetry principle; The Hartree-Fock approximation; Restricted and Unrestricted Hartree–Fock; Koopmans’ theorem; Electron correlation; Electron density; Examples and problems.

[Prof. S. R. Gadre, IITK, Kanpur]

4. Hückel Theory, Bond order and charge density analysis; Extended Hückel Theory; Semi-Empirical Methods: e.g. CNDO; AM1; PM3; Parameterization; Advantages and Limitations of Semi-Empirical Methods. Applications.

[Prof. S. P. Gejji, Univ. Pune]

5. ab initio methods; Classification of Basis Sets; Conﬁguration Interaction; Møller–Plesset perturbation theory; Coupled Cluster theory; Solvation Models; Continuum Solvation Models.

[Dr. C. H. Suresh, CSIR- NIIST, Thiruvananthapurum]

6. Density Functional Theory: The Hohenberg-Kohn theorems; The Kohn-Sham equations; Local density and generalized gradient approximations; The LCAO Ansatz in the KS equations; Applications of DFT.

[Prof. M. S. Gopinathan, IISER, Thiruvananthapurum]

7. Hybrid or hyper-GGA methods; beyond static DFT; Beyond LDA and GGA; Self-interaction correction; Dispersion corrected functional; Time-dependent DFT (TD-DFT): Runge-Gross theorem; Conceptual DFT: Fukui function; Global hardness and softness; Local hardness and softness; Electronegativity and the Electronic Chemical Potential.

[Dr. D. K. Maity, BARC, Mumbai]

8. Molecular Mechanics

Introduction; Empirical Force Fields; Force Field Parameterization; Differences in Force Fields; Energy Minimization; Limitations of Molecular Mechanics Models.

[Dr. Sudhir Kulkarni, Vlife Technologies, Pune ]

9. Statistics and QSAR

Introduction; Elementary Statistical Measures; Correlation between Two Sets of Data; Correlation between Many Sets of Data; Quantitative Structure–Activity Relationships (QSAR); Structure property correlation; Molecular descriptors; Application in biological systems; 3D-QSAR

[Dr. Sudhir Kulkarni, Vlife Technologies, Pune ]

10. Qualitative Valence Bond Theory:

Roots of VB theory; The two-electron bond; Polyatomic molecules; hybridization; Writing and representing VB wave functions; Bridges between Molecular Orbital (MO) and VB theories; Applications.

[Prof. S. Ramashesha, IISc, Bangalore]

11. Molecular dynamics

Equations of Motion; Dynamics Trajectories: Integrating Newton's Laws; Ensembles; Periodic boundary conditions; Monte Carlo Methods; Classical and ab initio molecular dynamics; Applications.

[Dr. Nisanth Nair, IITK, Kanpur]

More Info : https://sites.google.com/site/dstserbwscc2013

PhD student / Bio-informatician in computational protein modeling

Sun, 23 Feb 2020 03:46:46 -0600

PhD student / Bio-informatician in computational protein modeling
Job Profile
You will perform research on drug/protein interaction analysis in the context of lung cancer, using computational protein modeling. You will implement existing models predicting drug efficacy, related to EGFR-driven cancer. You will translate these models to novel oncogenes, including ROS1. You will validate these models against experimental data from a parallel project, with the final goal of deployment of your methods into clinical decision making. Your work will be embedded in an international network consisting of both academic partners and ROS1-NSCLC patient organizations.

Requirements

You are (or soon will be) a master in bio-informatics. You have strong ICT skills and you are eager to fully submerge into the world of protein modeling. You have good experience with Linux and one or more programming languages as well as knowledge of tertiary structure analysis. Candidates with a Master degree in one of the life sciences (Biomedical sciences, Biochemistry, Bio-engineering, Biostatistics, …), with relevant interest and extended experience in this field are also welcome. A general background cancer biology and genetics is needed. You are willing and eligible to apply for a personal PhD fellowship with the Flemish FWO (FWO.be). Therefore, it is required that you hold a master degree from a European university, and have not obtained your master diploma more than three years ago (see FWO website for detailed conditions). Proficiency in English, and good communication skills, both oral and written, are required. You are highly motivated, and you like to work in an interactive research team. You are willing to work on a 4-year PhD project starting beginning of 2020.

What we offer

We offer a one year position, as a PhD student, which can be extended up to 4 year upon positive evaluation, even if a personal fellowship application is not successful. Wages are according to the standard Flemish bursary levels for PhD students.

Interested?
For additional information please contact dr. Geert Vandeweyer. To apply, send a copy of your CV including details of your relevant skills and a motivation letter by e-mail to dr. Geert Vandeweyer (geert.vandeweyer@uantwerpen.be) before March 15, 2020.

Source:https://academicpositions.be/ad/university-of-antwerp/2020/phd-student-bio-informatician-in-computational-protein-modeling/141252?utm_source=jooble&utm_medium=cpc&utm_campaign=jooble

HIV genome database !

Rahul Nayak — Fri, 21 Jan 2022 05:40:15 -0600

HIV resources

https://www.hiv.lanl.gov/components/sequence/HIV/search/search.html

Address of the bookmark: https://www.hiv.lanl.gov/components/sequence/HIV/search/search.html

Enrichr: a comprehensive gene set enrichment analysis

Jit — Thu, 27 Apr 2017 05:42:09 -0500

Enrichment analysis is a popular method for analyzing gene sets generated by genome-wide experiments. Here we present a significant update to one of the tools in this domain called Enrichr. Enrichr currently contains a large collection of diverse gene set libraries available for analysis and download. In total, Enrichr currently contains 180 184 annotated gene sets from 102 gene set libraries. New features have been added to Enrichr including the ability to submit fuzzy sets, upload BED files, improved application programming interface and visualization of the results as clustergrams. Overall, Enrichr is a comprehensive resource for curated gene sets and a search engine that accumulates biological knowledge for further biological discoveries. Enrichr is freely available at: http://amp.pharm.mssm.edu/Enrichr.

https://academic.oup.com/nar/article-lookup/doi/10.1093/nar/gkw377

Address of the bookmark: http://amp.pharm.mssm.edu/Enrichr/

Useful links to therapy, disease, drug and drug-target network data:

Jit — Mon, 01 Jun 2020 11:47:51 -0500

Useful links to therapy, disease, drug and drug-target network data:

DrugBank:

a bioinformatics- cheminformatics resource combining detailed drug data with comprehensive drug target information with >4900 drug (~3500 experimental) and >1500 non-redundant protein entries http://www.drugbank.ca/

Drug-Target Network:

network data of 890 drugs and 394 target human proteins http://www.nature.com/nbt/journal/v25/ n10/suppinfo/nbt1338_S1.html

Drug-Therapy Network:

three layers of drug-therapy networks according to the ATC classification http://www.biomedcentral.com/1471-2210/8/5/additional/

FDA Orange Book:

approved drug products with therapeutic equivalence evaluations http://www.fda.gov/cder/ob/HIDdb: Thomson Investigational drugs database including information on 107000 patents, 25000 investigational drugs and 80000 chemical structures http://scientific.thomson.com/products/iddb/HOMIM: a knowledgebase of human genes and genetic disorders http://www.ncbi.nlm.nih.gov/ sites/entrez?db=omim

PDTD:

3D drug target structure database with a target identification option http://www.dddc.ac.cn/pdtd/

Predicted drug targets:

a set of 1383 predicted drug targets http://www.biomedcentral.com/1471-2105/8/353/additional/ [25] Protein ligand network: a network of 4208 ligands and ~15000 binding sites http://pbil.kaist.ac.kr/~parkkw/Lnet/

TDR Targets Database:

identification and ranking targets against neglected tropical diseases http://tdrtargets.org/

Therapeutic Target Database:

lists >1500 therapeutic targets, disease conditions and corresponding drugs http://xin.cz3.nus.edu.sg/group/cjttd/ttd.asp

Gupta Lab

Sun, 15 Sep 2013 09:31:24 -0500

Gupta laboratory of Natural Information Processing at DA-IICT. Research in our lab currently focuses on two aspects of information processing viz. deciphering the information processing principles in life (systems biology) and making a computer out of bio-molecules. The key expertise of the lab is in error-correcting codes. We also work in classical and quantum information processing principles with expertise in coding theory and its wide variety of applications in Information and Communication Technology (ICT).

More @ http://www.guptalab.org/

COVID Moonshot: An international effort to DISCOVER A COVID ANTIVIRAL

Neel — Sun, 20 Dec 2020 01:33:20 -0600

The COVID Moonshot is an ambitious crowdsourced initiative to accelerate the development of a COVID antiviral. We work in the open with no intellectual property constraints. This way, any scientist can view submitted drug designs and experimental data to inspire new design ideas. We use our cutting-edge machine learning tools and Folding@home's crowdsourced supercomputer to determine which drug designs to send to our partners to make and test in the lab. With each drug design tested, we get closer to our goal.

More at https://iubmb.onlinelibrary.wiley.com/doi/full/10.1002/bmb.21480

Address of the bookmark: https://covid.postera.ai/covid

320000 viruses in mammals yet to sequenced in future!!!

Rahul Agarwal — Tue, 03 Sep 2013 08:35:30 -0500

With current biological technique improvements, finally it is now possible to look at millions of unknown viruses at genomic level and understand the mechanism. According to available data, close to 70 per cent of emerging viral diseases such as HIV/AIDS, West Nile, Ebola, SARS, and influenza, are zoonoses - infections of animals that cross into humans.

To address the challenges of describing and estimating virodiversity, a team of investigators from Center for Infection and Immunity (CII) and EcoHealth Alliance began in jungles of Bangladesh - home to the flying fox.

Reference:

http://economictimes.indiatimes.com/news/news-by-industry/et-cetera/mammals-harbour-at-least-320000-new-viruses/articleshow/22253268.cms

http://www.bbc.co.uk/news/science-environment-23932400

SCFBio have developed Sanjeevini

Jit — Fri, 17 Nov 2017 07:55:49 -0600

SCFBio have developed a new android based application for drug design called Sanjeevini (https://play.google.com/store/apps/details?id=com.sanjeevini&hl=en). It is available free of charge. You can download it using Google play store. Just search for "Sanjeevini-SCFBIO-CADD" in Google play store. It contains all modules used by current Sanjeevini users. We have worked towards making a unified and easy to use interface. The app now supports all major small molecule file formats (pdb, mol, sdf, mol2 and xyz). The application contains inbuilt visualizer JSmol for easy analysis of results. Users can now directly download the protein files from PDB ("Get protein PDB file" in `FILE` Menu) and prepare it using the easy to use in-built module "Prepare protein/DNA".

SCFBio have worked towards making the process of Job retrieval more streamlined and user friendly. All jobs are now recorded in the "Job results". It can be accessed using the main page of the application. Job status can now be retrieved by clicking on the refresh button against the job ID.

SCFBio have also added a new feature of accessing Jobs run on different android application. Users can retrieve jobs run by other users by sharing the job ID and module name. This feature can be accessed using the Import Jobs option in File menu. We hope this feature will help collaborating groups stay in touch with each other.

The module contains all modules of Sanjeevini suite of software for structure based Drug design.

Sl No.	Module name	Activity
1	Prepare Protein/DNA	Prepares protein/DNA for other modules of Sanjeevini
2	Prepare ligand	Prepares ligands for other modules of Sanjeevini
3	Active site Prediction	Predicts biologically relevant sites in a protein
4	ParDOCK	Rigid Docking of Protein-Ligand complex
5	BAPPL	Binding affinity prediction of Protein-Ligand complex
6	BAPPL Z	Binding affinity prediction of Protein-Zinc-Ligand complex
7	DNA ligand Docking	Rigid Docking of DNA-Ligand complex
8	PreDDICTA	Binding affinity prediction of DNA-Ligand complex
9	SOM Prediction	Rigid Docking of Ligand and CYP proteins
10	Lipinski filters	Checks Lipinski's rule of five for ligand molecule
11	Molecular volume	Calculates volume of a ligand
12	RASPD	Virtual screening of protein molecule to yield hit molecules
13	AADS	Prediction and docking of top 10 biologically relevant sites on protein
14	Intercalate	Rigid Docking of DNA-Ligand complex in intercalation sites
15	DNA sequence to str.	Converts DNA sequence to DNA structure (A-DNA or B-DNA)
16	NRDBSM	Non-redundant database of small molecules
17	TPACM4	Partial charge calculator for small molecules
18	Wiener index	Wiener index calculator for small molecules

The results can be downloaded to the PC desktop for further analysis. For this you can use this accompanying website for this purpose:
http://www.scfbio-iitd.res.in/sanjapp/webSearch/Sanjeevini_webpage.html

On more information on how to use the application please visit: http://scfbio-iitd.res.in/sanjapp/webSearch/doc.html
or
http://scfbio-iitd.res.in/sanjeeviniapp/tut.html

Please email us your valuable comments and suggestions at iitd.scfbio@gmail.com

New Vaccine Clears AIDS-Causing Virus in Monkeys

Jit — Tue, 17 Sep 2013 10:57:08 -0500

A newly developed vaccine has the ability to completely kill simian immunodeficiency virus (SIV) in non-human primates, according to scientists at Oregon Health & Science University’s Vaccine and Gene Therapy Institute.

The new approach involves the use of cytomegalovirus, or CMV, a common virus already carried by a large percentage of the population. Dr Picker and his colleagues discovered that pairing CMV with SIV had a unique effect.

Research finding provide compelling evidence for progressive clearance of a pathogenic lentiviral infection, and suggest that some lentiviral reservoirs may be susceptible to the continuous effector memory T-cell-mediated immune surveillance elicited and maintained by cytomegalovirus vectors.

Reference:

http://www.nature.com/nature/journal/vaop/ncurrent/full/nature12519.html

http://www.bbc.co.uk/news/science-environment-24051860

Image Source: ucsf.edu