Suchergebnisse

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Ungur, Liviu; Hoyer, Chad E; Lischka, Hans; Müller, Thomas; De Vico, Luca; Plasser, Felix; Aquilante, Francesco; Lindh, Roland; Zapata, Felipe; Vancoillie, Steven; Stenrup, Michael; Ma, Dongxia; Chibotaru, Liviu F; Weingart, Oliver; Peng, Daoling; Nenov, Artur; Schapiro, Igor; Ferré, Nicolas; Frutos, Luis Manuel; Li Manni, Giovanni; Pritchard, Ben; Vysotskiy, Victor P; Veryazov, Valera; Valentini, Alessio; Olivucci, Massimo; Truhlar, Donald G; Garavelli, Marco; Giussani, Angelo; Pedersen, Thomas Bondo; Gagliardi, Laura; Malmqvist, Per Åke; Segarra‐Martí, Javier; Rivalta, Ivan; Fdez. Galván, Ignacio; Autschbach, Jochen; Carlson, Rebecca K; Delcey, Mickaël G; Reiher, Markus

02-15-2016

Journal Article

LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT

Maintz, Stefan; Dronskowski, Richard; Tchougréeff, Andrei L; Deringer, Volker L

04-30-2016

Journal Article

CHARMM‐GUI Membrane Builder toward realistic biological membrane simulations

Im, Wonpil; Cheng, Xi; Song, Kevin C; Dávila‐Contreras, Eder M; Jo, Sunhwan; Qi, Yifei; Rui, Huan; Monje‐Galvan, Viviana; Wu, Emilia L; Venable, Richard M; Klauda, Jeffery B; Lee, Jumin

10-15-2014

Journal Article

Multiwfn: A multifunctional wavefunction analyzer

Lu, Tian; Chen, Feiwu

02-15-2012

Journal Article

CHARMM36 all‐atom additive protein force field: Validation based on comparison to NMR data

MacKerell, Alexander D; Huang, Jing

09-30-2013

Journal Article

PHI: A powerful new program for the analysis of anisotropic monomeric and exchange‐coupled polynuclear d‐ and f‐block complexes

Murray, Keith S; Anderson, Russell P; Soncini, Alessandro; Turner, Lincoln D; Chilton, Nicholas F

05-15-2013

Journal Article

Effect of the damping function in dispersion corrected density functional theory

Ehrlich, Stephan; Grimme, Stefan; Goerigk, Lars

05-01-2011

Journal Article

Deep learning for computational chemistry

Goh, Garrett B; Vishnu, Abhinav; Hodas, Nathan O

06-15-2017

Journal Article

NBO 6.0: Natural bond orbital analysis program

Glendening, Eric D; Landis, Clark R; Weinhold, Frank

06-15-2013

Journal Article

Analytic projection from plane‐wave and PAW wavefunctions and application to chemical‐bonding analysis in solids

Maintz, Stefan; Dronskowski, Richard; Tchougréeff, Andrei L; Deringer, Volker L

11-05-2013

Journal Article

Consistent Gaussian basis sets of triple‐zeta valence with polarization quality for solid‐state calculations

Oliveira, Daniel Vilela; Bredow, Thomas; Peintinger, Michael F

03-05-2013

Journal Article

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

Belew, Richard K; Morris, Garrett M; Lindstrom, William; Goodsell, David S; Olson, Arthur J; Sanner, Michel F; Huey, Ruth

12-01-2009

Journal Article

DOCK 6: Impact of new features and current docking performance

Kuntz, Irwin D; Allen, William J; Balius, Trent E; Rizzo, Robert C; Moustakas, Demetri T; Lang, P. Therese; Case, David A; Mukherjee, Sudipto; Brozell, Scott R

06-05-2015

Journal Article

PaDEL‐descriptor: An open source software to calculate molecular descriptors and fingerprints

Yap, Chun Wei

05-01-2011

Journal Article

CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fields

Acharya, C; Hatcher, E; Vorobyov, I; Vanommeslaeghe, K; Kundu, S; Guvench, O; Mackerell, A. D; Shim, J; Zhong, S; Darian, E; Lopes, P

03-01-2010

Journal Article

SwissParam: A fast force field generation tool for small organic molecules

Grosdidier, Aurélien; Michielin, Olivier; Cuendet, Michel A; Zoete, Vincent

08-01-2011

Journal Article

CHARMM: The biomolecular simulation program

Petrella, R. J; Woodcock, H. L; Nilsson, L; Dinner, A. R; Brooks, C. L; Ma, J; Ovchinnikov, V; Pastor, R. W; Fischer, S; Schaefer, M; Cui, Q; Hodoscek, M; York, D. M; Mackerell, A. D; Wu, X; Caflisch, A; Roux, B; Kuczera, K; Karplus, M; Brooks, B. R; Paci, E; Pu, J. Z; Im, W; Won, Y; Yang, W; Lazaridis, T; Venable, R. M; Archontis, G; Boresch, S; Post, C. B; Bartels, C; Gao, J; Feig, M; Caves, L; Tidor, B

07-30-2009

Journal Article

Gabedit—A graphical user interface for computational chemistry softwares

Allouche, Abdul‐Rahman

01-15-2011

Journal Article

New ways to boost molecular dynamics simulations

Krieger, E; Vriend, G

2015

Journal Article

PACKMOL: A package for building initial configurations for molecular dynamics simulations

Andrade, R; Martínez, L; Birgin, E. G; Martínez, J. M

10-01-2009

Journal Article