Hello Dear Readers!!

Looong time no blog posts! I apologize for my absence this summer. There has been a LOT of traveling. I promise an update on all that’s been happening with me and with MVP Modeling Solutions in the past 5 months, shortly.

Meanwhile I wanted to give a head’s-up to all of you attending the American Chemical Society Boston meeting this week. I am organizing one of the sessions at the meeting called: Computer Modeling: The Wave of the Future. We have a great variety of wonderful speakers for this session – intention of all of the talks is to provide more information on computer simulation and modeling in sciences and engineering.

Below is the schedule for the talks (to be presented on Thursday, August 26^th). We tried to make sure that there is something for everyone at this session – from modeling of bio-materials to information on patenting of computer simulations (which I am personally very interested in hearing).

I hope to see some of you in Boston this week (please say “hi” if you’re there).

Keep an eye out for a “Where has Masha been?” blog post (or maybe even a Vlog (video blog – term learned from my teenage son:)).

Cheers!

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Computer Modeling: The Wave of the Future and its Benefits for Small Business Owners

Location: Boston Convention & Exhibition Center

Room: Room 212

Cosponsored by: CINF, COMP, PROF

Duration: 8:30 am - 12:55 pm

8:30 am Introductory Remarks

8:35 am Best practices in scientific computer modeling Dr. Masha V Petrova

9:05 am New wave of computational tools for the leads selection in biomedical industry

Dr. Aurora D. Costache PhD, Prof. Doyle D. Knight PhD, Prof. Joachim Kohn

9:35 am Computational modeling of soft condensed matter and biomaterials

Dr. Jayeeta Ghosh

10:05 am First-principles computational approach for the characterization and design of novel organic electronic materials

Roel S Sanchez-Carrera PhD, Prof. Alan Aspuru-Guzik

10:35 am Intermission

10:50 am Recent advances in structure-based drug design

Woody Sherman

11:20 am Computer simulation of ligand binding to a flexible protein target

Dr Philip W Payne

11:50 am FAST Predictions of protein stability and flexibility

Prof. Dennis R. Livesay, Dr. Hui Wang, Prof. Donald J. Jacobs

12:20 pm Patentability of computer simulations and models

Noah Malgeri

Hi MVP Readers,

This is a review/tutorial/intro video of KINTECH software tools:  Chemical Workbench - for modeling reactive flow processes, KinteckDB- database for storing species and reaction and chemical mechanism info, and KHIMERA - tool for calculating reaction rate parameters.

The video is in 4 parts.  It gives a good overview of what you might expect from KINTECH tools.  You can request a free trial version of the software by visiting: http://www.kintechlab.com, creating a login name and clicking on the “downloads” link.

DISCLAIMER: I am using the free trial version of this software. This is my personal, unbiased opinion. I am not paid, or in anyway compensated by to do a review of this software.

(I realize you can’t fast forward on these videos, sorry about that! I am using screentoaster.com, guess the fast forward capability is not available)

Part1: Chemical Workbench Overview

(Sorry about the lame background screen during the first 5 mins -  my webcam is lagging behind the screen video just in this first video! Bear with me - the other 3 videos uploaded just fine.)

Part2: Running an example

Part3: KintechDB (database tool) Overview (LOOOOOOOOOOOVE this tool!)

Part4: KHIMERA (Cool tool for creating your own rxn rate constants)

If you can’t view the video, try this link:

http://www.screentoaster.com/watch/stVEpQQkRIR19WSFxZWlxRXlZd

Please help make this blog better! In comments, let me know

1)What other software reviews you would like to see here?

2) How can I make these reviews better for you?

Cheers!
Masha

Dear Readers,

Today we have a great post by a guest author - Jeff Waters. Jeff has been involved with CFD and 3D modeling industry for quite sometime.  He has been kind enough to share with us his tips for “recession proofing your CFD work.” As you read this piece, you will probably see a lot of similarities between Jeff’s point of view and my own. Interestingly enough, we  each wrote our posts independently. What does that tell you about paying attention to how simulation is being used in your company? Read more »

This week, it is my pleasure to present to you my interview with Dr. Elaine Oran.

Elaine has over 40 years of experience working with computer simulation in the engineering industry. She is an author of an engineering textbook “Numerical Simulation of Reactive Flow” and a prestigious researcher at the Naval Research Lab.

In this interview, she shares with us her views on computer simulation and gives important advice to engineers thinking of becoming more involved with computer simulation and modeling. Listening to what this veteran expert has to say on the subject, is a MUST for any engineering professional. Read more »