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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-Jul-2026/AB-DB DHFR inhibitors - Epiroprim 0 DHFR inhibitors - Epiroprim 0 elec-potHospital Gasch, Adam; Malloci, Giuliano; Gervasoni, SilviaGaussian; 16; ES64L-G16RevA.03Single point Structure#B3LYP6-31G(D,P)-1162.1179681; Eh
thumbnail.jpeg2-Jul-2026/AB-DB Beta lactamase inhibitors - Vaborbactam -1 Beta lactamase inhibitors - Vaborbactam -1 elec-potHospital Gasch, Adam; Malloci, Giuliano; Gervasoni, SilviaGaussian; 16; ES64L-G16RevA.03Single point Structure#B3LYP6-31G(D,P)-1320.409878; Eh
thumbnail.jpeg2-Jul-2026/AB-DB Aminocoumarins - Chlorobiocin -1 Aminocoumarins - Chlorobiocin -1 opt-freqHospital Gasch, Adam; Malloci, Giuliano; Gervasoni, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumB3LYP6-31G(D,P)-2752.78524321; Eh
thumbnail.jpeg2-Jul-2026/AB-DB Pleuromutilins - Valnemulin +1 Pleuromutilins - Valnemulin +1 opt-freqHospital Gasch, Adam; Malloci, Giuliano; Gervasoni, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumB3LYP6-31G(D,P)-2096.97631288; Eh
thumbnail.jpeg2-Jul-2026/AB-DB Aminocoumarins - Chlorobiocin -1 Aminocoumarins - Chlorobiocin -1 elec-potHospital Gasch, Adam; Malloci, Giuliano; Gervasoni, SilviaGaussian; 16; ES64L-G16RevA.03Single point Structure#B3LYP6-31G(D,P)-2752.6762689; Eh
thumbnail.jpeg2-Jul-2026/AB-DB Carbapenems - Tebipenem -1 Carbapenems - Tebipenem -1 opt-freqHospital Gasch, Adam; Malloci, Giuliano; Gervasoni, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumB3LYP6-31G(D,P)-1883.38517567; Eh
thumbnail.jpeg2-Jul-2026/AB-DB Pleuromutilins - Valnemulin +1 Pleuromutilins - Valnemulin +1 elec-potHospital Gasch, Adam; Malloci, Giuliano; Gervasoni, SilviaGaussian; 16; ES64L-G16RevA.03Single point Structure#B3LYP6-31G(D,P)-2096.8800144; Eh
thumbnail.jpeg2-Jul-2026/AB-DB Carbapenems - Biapenem 0 Carbapenems - Biapenem 0 opt-freqHospital Gasch, Adam; Malloci, Giuliano; Gervasoni, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization Minimum#B3LYP6-31G(D,P)-1500.48534509; Eh
thumbnail.jpeg2-Jul-2026/AB-DB Carbapenems - Tebipenem -1 Carbapenems - Tebipenem -1 elec-potHospital Gasch, Adam; Malloci, Giuliano; Gervasoni, SilviaGaussian; 16; ES64L-G16RevA.03Single point Structure#B3LYP6-31G(D,P)-1883.2712206; Eh
thumbnail.jpeg2-Jul-2026/AB-DB Carbapenems - Biapenem 0 Carbapenems - Biapenem 0 elec-potHospital Gasch, Adam; Malloci, Giuliano; Gervasoni, SilviaGaussian; 16; ES64L-G16RevA.03Single point Structure#B3LYP6-31G(D,P)-1500.420842; Eh
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