Tags » Molecular Dynamics

Designing better drugs with computers

Proteins are the molecules that do everything for us in cells: they allow us to digest food, carry oxygen or allow us to stand up and move our arms. 201 more words

Science For Everyone

Possible new idea with tSNE

Dimensionality reduction is in the hurt of molecular dynamics simulations keeping in mind its importance in reducing the high-dimension data produced during molecular dynamics simulations. It also found application in building Markov State Models and also used as CVs to drive enhanced sampling simulations. 202 more words

Utility of molecular simulation in constraining possible mechanisms of macroscopic phenomenon

Molecular mechanisms underpin macroscopic phenomenon that we observe, but inability to visualize microscopic events for determining the mechanisms involved precluded scientists from pinpointing the exact mechanistic details of a phenomenon. 386 more words

Structural Biology

How to Install LigParGen Server Locally ?

I have many received many requests about making a local version of LigParGen server so that one doesn’t have to upload their ligand files to the… 146 more words

Computational Chemistry

How to deal with a cat’s furballs

{“contentType”:”NEWS_STORY”,”id”:{“value”:”1f02cd1871a074dea1cf030cb09f0b80″,”link”:”http:\/\/api.newsapi.com.au\/content\/v2\/1f02cd1871a074dea1cf030cb09f0b80″},”originId”:”573920d0-bdc3-11e7-93fa-2fce10026a5e”,”origin”:”METHODE”,”channel”:”NONE”,”title”:”How to deal with a cat\u2019s furballs”,”subtitle”:”Vet Dr Anne Fawcett: How to deal with a cat\u2019s furballs”,”description”:”

THE warm weather is here, which, if you live with a feline companion, means you\u2019re also living with a lot more cat fur. 4,079 more words

University Of Sydney

New program for pets escaping DV

{“contentType”:”NEWS_STORY”,”id”:{“value”:”22490aa2c845c82940d50c5eced2cfec”,”link”:”http:\/\/api.newsapi.com.au\/content\/v2\/22490aa2c845c82940d50c5eced2cfec”},”originId”:”a5a12d44-b9fe-11e7-ba44-aaa21d3f6823″,”origin”:”METHODE”,”channel”:”NONE”,”title”:”New program for pets escaping DV”,”subtitle”:”RSPCA\u2019s Safe Beds for Pets Program for pets escaping DV”,”description”:”

IT IS a tragic fact that humans and pets

Domestic Violence

What NOT to do when your cat goes missing

{“contentType”:”NEWS_STORY”,”id”:{“value”:”7d443d53623767f752cb30d7e776d784″,”link”:”http:\/\/api.newsapi.com.au\/content\/v2\/7d443d53623767f752cb30d7e776d784″},”originId”:”776d480e-a4cd-11e7-a12b-ea7f487494dc”,”origin”:”METHODE”,”channel”:”NONE”,”title”:”What NOT to do when your cat goes missing”,”subtitle”:”What to do when your cat goes missing”,”description”:”

THE internet is a trove of useful information. It is also a source of some very bizarre advice that doesn\u2019t always help animals. 2,555 more words

University Of Sydney