Generalized Born model with a simple, robust molecular volume correction

Por Mongan, John, Simmerling, Carlos, McCammon, J. Andrew, Case, David A., Onufriev, Alexey
Publicado em 2007

Further along the Road Less Traveled: AMBER ff15ipq, an Original Protein Force Field Built on a Self-Consistent Physical Model

Por Debiec, Karl T., Cerutti, David S., Baker, Lewis R., Gronenborn, Angela M., Case, David A., Chong, Lillian T.
Publicado no J Chem Theory Comput (2016)

Choquet integral-based fuzzy molecular characterizations: when global definitions are computed from the dependency among atom/bond contributions (LOVIs/LOEIs)

Por César R. García-Jacas, Lisset Cabrera-Leyva, Yovani Marrero-Ponce, José Suárez-Lezcano, Fernando Cortés-Guzmán, Mario Pupo-Meriño, Ricardo Vivas-Reyes
Publicado em 2018-10-01

Solid-State Testing of a Van-Der-Waals-Corrected Exchange-Correlation Functional Based on the Semiclassical Atom Theory

Por Aleksandr V. Terentjev, Pietro Cortona, Lucian A. Constantin, José M. Pitarke, Fabio Della Sala, Eduardo Fabiano
Publicado em 2018-01-01

Characterizing Strongly First Order Dependencies: The Non-Jumping Relativizable Case

Por Pietro Galliani
Publicado em 2019-09-01

Cavities and Atomic Packing in Protein Structures and Interfaces

Por Sonavane, Shrihari, Chakrabarti, Pinak
Publicado em 2008

Rapid automatic NCS identification using heavy-atom substructures

Por Terwilliger, Thomas C.
Publicado em 2002

CATS (Coordinates of Atoms by Taylor Series): protein design with backbone flexibility in all locally feasible directions

Por Hallen, Mark A, Donald, Bruce R
Publicado no Bioinformatics (2017)

Identification of Local Structure in 2-D and 3-D Atomic Systems through Crystallographic Analysis

Por Pablo Miguel Ramos, Miguel Herranz, Katerina Foteinopoulou, Nikos Ch. Karayiannis, Manuel Laso
Publicado em 2020-11-01

Outcome of the first wwPDB/CCDC/D3R Ligand Validation Workshop

Por Adams, Paul D., Aertgeerts, Kathleen, Bauer, Cary, Bell, Jeffrey A., Berman, Helen M., Bhat, Talapady N., Blaney, Jeff, Bolton, Evan, Bricogne, Gerard, Brown, David, Burley, Stephen K., Case, David A., Clark, Kirk L., Darden, Tom, Emsley, Paul, Feher, Victoria A., Feng, Zukang, Groom, Colin R., Harris, Seth F., Hendle, Jorg, Holder, Thomas, Joachimiak, Andrzej, Kleywegt, Gerard J., Krojer, Tobias, Marcotrigiano, Joseph, Mark, Alan E., Markley, John L., Miller, Matthew, Minor, Wladek, Montelione, Gaetano T., Murshudov, Garib, Nakagawa, Atsushi, Nakamura, Haruki, Nicholls, Anthony, Nicklaus, Marc, Nolte, Robert T., Padyana, Anil K., Peishoff, Catherine E., Pieniazek, Susan, Read, Randy J., Shao, Chenghua, Sheriff, Steven, Smart, Oliver, Soisson, Stephen, Spurlino, John, Stouch, Terry, Svobodova, Radka, Tempel, Wolfram, Terwilliger, Thomas C., Tronrud, Dale, Velankar, Sameer, Ward, Suzanna, Warren, Gregory L., Westbrook, John D., Williams, Pamela, Yang, Huanwang, Young, Jasmine
Publicado no Structure (2016)

Protein-Protein Interaction Site Predictions with Three-Dimensional Probability Distributions of Interacting Atoms on Protein Surfaces

Por Chen, Ching-Tai, Peng, Hung-Pin, Jian, Jhih-Wei, Tsai, Keng-Chang, Chang, Jeng-Yih, Yang, Ei-Wen, Chen, Jun-Bo, Ho, Shinn-Ying, Hsu, Wen-Lian, Yang, An-Suei
Publicado em 2012

Dosimetry Effects Caused by Unilateral and Bilateral Hip Prostheses: A Monte Carlo Case Study...

Por Mahuvava, Courage, Du Plessis, Frederik Carl Phillipus
Publicado no J Med Phys (2018)

Fast pressure-jump all-atom simulations and experiments reveal site-specific protein dehydration-folding dynamics

Por Prigozhin, Maxim B., Zhang, Yi, Schulten, Klaus, Gruebele, Martin, Pogorelov, Taras V.
Publicado no Proc Natl Acad Sci U S A (2019)

Modeling in computational Biology and Biomedicine a multidisciplinary endeavor /

Por Cazals, Frédéric, Kornprobst, Pierre
Publicado em 2013.

visGReMLIN: graph mining-based detection and visualization of conserved motifs at 3D protein-ligand interface at the atomic level

Por Vagner S. Ribeiro, Charles A. Santana, Alexandre V. Fassio, Fabio R. Cerqueira, Carlos H. da Silveira, João P. R. Romanelli, Adriana Patarroyo-Vargas, Maria G. A. Oliveira, Valdete Gonçalves-Almeida, Sandro C. Izidoro, Raquel C. de Melo-Minardi, Sabrina de A. Silveira
Publicado em 2020-03-01

Natural Language Generation for Non-Expert Users

Por Van Duc Nguyen, Tran Cao Son, Enrico Pontelli
Publicado em 2019-09-01

A computational study of diffusion in a glass-forming metallic liquid

Por Wang, T., Zhang, F., Yang, L., Fang, X. W., Zhou, S. H., Kramer, M. J., Wang, C. Z., Ho, K. M., Napolitano, R. E.
Publicado no Sci Rep (2015)

FoldX accurate structural protein–DNA binding prediction using PADA1 (Protein Assisted DNA Assembly 1)

Por Blanco, Javier Delgado, Radusky, Leandro, Climente-González, Héctor, Serrano, Luis
Publicado no Nucleic Acids Res (2018)

Fragment-based modelling of single stranded RNA bound to RNA recognition motif containing proteins

Por de Beauchene, Isaure Chauvot, de Vries, Sjoerd J., Zacharias, Martin
Publicado no Nucleic Acids Res (2016)

Magnitude and direction of DNA bending induced by screw-axis orientation: influence of sequence, mismatches and abasic sites

Por Curuksu, Jeremy, Zakrzewska, Krystyna, Zacharias, Martin
Publicado em 2008