Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation

Search Page

Filters

My Custom Filters

Publication date

Text availability

Article attribute

Article type

Additional filters

Article Language

Species

Sex

Age

Other

Search Results

20 results

Filters applied: . Clear all
Results are displayed in a computed author sort order. The Publication Date timeline is not available.
Page 1
Uncertainty Quantification in Alchemical Free Energy Methods.
Bhati AP, Wan S, Hu Y, Sherborne B, Coveney PV. Bhati AP, et al. J Chem Theory Comput. 2018 Jun 12;14(6):2867-2880. doi: 10.1021/acs.jctc.7b01143. Epub 2018 May 2. J Chem Theory Comput. 2018. PMID: 29678106 Free PMC article.
Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- and physics-based simulations on high-performance computers.
Bhati AP, Wan S, Alfè D, Clyde AR, Bode M, Tan L, Titov M, Merzky A, Turilli M, Jha S, Highfield RR, Rocchia W, Scafuri N, Succi S, Kranzlmüller D, Mathias G, Wifling D, Donon Y, Di Meglio A, Vallecorsa S, Ma H, Trifan A, Ramanathan A, Brettin T, Partin A, Xia F, Duan X, Stevens R, Coveney PV. Bhati AP, et al. Interface Focus. 2021 Oct 12;11(6):20210018. doi: 10.1098/rsfs.2021.0018. eCollection 2021 Dec 6. Interface Focus. 2021. PMID: 34956592 Free PMC article.
20 results