Primer on Biomolecular Structure Determination

Rommie E. Amaro, Johan Åqvist, İvet Bahar, Federica Battistini, Adam Bellaiche, Daniel Beltrán, Philip C. Biggin, Massimiliano Bonomi, Gregory R. Bowman, Richard A. Bryce, Giovanni Bussi, Paolo Carloni, David A. Case, Andrea Cavalli, Chia‐en A. Chang, Thomas E. Cheatham, Margaret S. Cheung, Christophe Chipot, Lillian T. Chong,

Created:

June 19, 2026

Preeti Choudhary,

G. Andrés Cisneros,

Cecilia Clementi,

Rosana Collepardo‐Guevara,

Peter V. Coveney,

Roberto Covino,

T. Daniel Crawford,

Matteo Dal Peraro,

Bert L. de Groot,

Lucie Delemotte,

Marco De Vivo,

Jonathan W. Essex,

Franca Fraternali,

Jiali Gao,

Josep Lluis Gelpí,

Francesco Luigi Gervasio,

Fernando D. González‐Nilo,

Helmut Grubmüller,

Marina Guenza,

Horacio V. Guzman,

Sarah Harris,

Teresa Head‐Gordon,

Rigoberto Hernandez,

Adam Hospital,

Niu Huang,

Xuhui Huang,

Gerhard Hummer,

Javier Iglesias‐Fernández,

Jan H. Jensen,

Shantenu Jha,

Wanting Jiao,

William L. Jorgensen,

Shina Caroline Lynn Kamerlin,

Syma Khalid,

Charles A. Laughton,

Michael Levitt,

Vittorio Limongelli,

Erik Lindahl,

Kresten Lindorff‐Larsen,

Sharon M. Loverde,

Magnus Lundborg,

Yun Luo,

F. Javier Luque,

Charlotte I. Lynch,

Alexander D. MacKerell,

Alessandra Magistrato,

‪Siewert J. Marrink,

Hugh Martin,

J. Andrew McCammon,

Kenneth M. Merz,

Vicent Moliner,

Adrian J. Mulholland,

Sohail Murad,

Athi N. Naganathan,

Shikha Nangia,

Frank Noé,

Agnes Noy,

Julianna Oláh,

Megan L. O’Mara,

Mary Jo Ondrechen,

José N. Onuchic,

Alexey V. Onufriev,

Sílvia Osuna,

Giulia Palermo,

Anna R. Panchenko,

Sergio Pantano,

Carol A. Parish,

Michele Parrinello,

Alberto Pérez,

Tomas Perez-Acle,

Juan R. Perilla,

B. Montgomery Pettitt,

Adriana Pietropaolo,

Jean‐Philip Piquemal,

Adolfo B. Poma,

Matej Praprotnik,

Maria J. Ramos,

Pengyu Ren,

Nathalie Reuter,

Adrián E. Roitberg,

Edina Rosta

Nature Methods

Article2011

CCDC 702093: Experimental Crystal Structure Determination

Maylis Orio, Christian Philouze, Olivier Jarjayes, Frank Neese, F. Thomas

Article2016

CCDC 1521547: Experimental Crystal Structure Determination

Chun‐Chieh Wang, Hao-Ching Chang, Yei-Chen Lai, Huayi Fang, Chieh-Chin Li, Hung‐Kai Hsu, Zong-Yan Li, Tien‐Sung Lin, Ting‐Shen Kuo, Frank Neese, Shengfa Ye, Yun‐Wei Chiang, Ming-Li Tsai, Wen‐Feng Liaw, Way-Zenlee

Article2011

CCDC 728453: Experimental Crystal Structure Determination

Maylis Orio, Christian Philouze, Olivier Jarjayes, Frank Neese, F. Thomas

Article2010

CCDC 741747: Experimental Crystal Structure Determination

Maylis Orio, Olivier Jarjayes, Hussein Kanso, Christian Philouze, Frank Neese, F. Thomas