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References from Towards good correlation between fragment molecular orbital interaction energies and experimental IC 50 for ligand binding: A case study of p38 MAP kinase. Local targets link to admitted publications; unresolved targets remain external evidence.
10.1016/s0009-2614(99)00874-x
10.1016/s0009-2614(99)00874-x · External reference
10.1201/9781420078497
10.1201/9781420078497 · 2009 · External reference
Electron-correlatedfragment-molecular-orbital calculations for biomolecular and nano systems
10.1039/c4cp00316k · 2014 · External reference
10.1002/jcc.20130
10.1002/jcc.20130 · External reference
10.1016/j.jmgm.2014.07.004
10.1016/j.jmgm.2014.07.004 · External reference
The importance of CH/pi hydrogen bonds in rational drug design: An Ab initio fragment molecular orbital study to leukocyte-specific protein tyrosine (LCK) kinase
10.1016/j.bmc.2008.10.041 · 2008 · External reference
Prediction of cyclin-dependent kinase 2 inhibitor potency using the fragment molecular orbital method
2011 · External reference
10.1016/j.jmgm.2013.01.006
10.1016/j.jmgm.2013.01.006 · External reference
Pharmacophore modeling for anti-chagas drug design using the fragment molecular orbital method
10.1371/journal.pone.0125829 · 2015 · External reference
Theoretical analysis of activity cliffs among benzofuranone-class Pim1 inhibitors using the fragment molecular orbital method with molecular mechanics Poisson–Boltzmann surface area (FMO+MM-PBSA) approach
10.1021/acs.jcim.7b00110 · 2017 · External reference
Comparison of Binding Affinity Evaluations for FKBP Ligands with State-of-the-art Computational Methods: FMO, QM/MM, MM-PB/SA and MP-CAFEE Approaches
2010 · External reference
Unresolved reference
External reference
10.1016/j.tips.2015.04.005
10.1016/j.tips.2015.04.005 · External reference
10.1042/bj20100323
10.1042/bj20100323 · External reference
10.1021/jm050306m
10.1021/jm050306m · External reference
Unresolved reference
External reference
Unresolved reference
External reference
Unresolved reference
2016 · External reference
Protonate3D: Assignment of ionization states and hydrogen coordinates to macromolecular structures
10.1002/prot.22234 · 2008 · External reference
10.1110/ps.036335.108
10.1110/ps.036335.108 · External reference
Fragment molecular orbital method: Application to polypeptides
10.1016/s0009-2614(00)00070-1 · 2000 · External reference
Fragment molecular orbital method: Use of approximate electrostatic potential
10.1016/s0009-2614(01)01416-6 · 2002 · External reference
10.1016/j.cplett.2004.08.082
10.1016/j.cplett.2004.08.082 · External reference
10.1016/j.comptc.2018.04.001
10.1016/j.comptc.2018.04.001 · External reference
The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO)
10.1002/jcc.20406 · 2006 · External reference
Incorporation of solvation effects into the fragment molecular orbital calculations with the Poisson–Boltzmann equation
10.1016/j.cplett.2010.10.017 · 2010 · External reference
10.1021/acs.jpcb.8b01172
10.1021/acs.jpcb.8b01172 · External reference
Accuracy of fragmentation in Ab initio calculations of hydrated sodium
10.1016/j.cplett.2009.07.060 · 2009 · External reference
The importance of three-body terms in the fragment molecular orbital method
10.1063/1.1687334 · 2004 · External reference
10.1021/jp075430r
10.1021/jp075430r · External reference
Higher-order correlated calculations based on fragment molecular orbital scheme
10.1007/s00214-011-1036-3 · 2011 · External reference
10.1021/ct900456v
10.1021/ct900456v · External reference
